538337-20-1
2-([4-ALLYL-5-[(3-CHLOROANILINO)METHYL]-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N-(3-METHOXYPHENYL)ACETAMIDE
Name2-([4-ALLYL-5-[(3-CHLOROANILINO)METHYL]-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N-(3-METHOXYPHENYL)ACETAMIDE
FormulaC21 H22 Cl N5 O2 S
1Identification
【Name】
2-([4-ALLYL-5-[(3-CHLOROANILINO)METHYL]-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N-(3-METHOXYPHENYL)ACETAMIDE
【CAS】
【MDL】
MFCD05154831
【English Synonyms】
【Formula】
C21 H22 Cl N5 O2 S
【MolWeight】
443.957
【Inchi】
InChI=1S/C21H22ClN5O2S/c1-3-10-27-19(13-23-16-7-4-6-15(22)11-16)25-26-21(27)30-14-20(28)24-17-8-5-9-18(12-17)29-2/h3-9,11-12,23H,1,10,13-14H2,2H3,(H,24,28)
【InChIKey】
InChIKey=NASCKUOCLUWHBO-UHFFFAOYSA-N
【SMILES】
COc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)CNc3cccc(c3)Cl
【MOL File】
2-([4-ALLYL-5-[(3-CH….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-([4-ALLYL-5-[(3-CHLOROANILINO)METHYL]-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N-(3-METHOXYPHENYL)ACETAMIDE.cml