733031-02-2
4-ALLYL-5-(2-ISOPROPYL-5-METHYL-PHENOXYMETHYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
Name4-ALLYL-5-(2-ISOPROPYL-5-METHYL-PHENOXYMETHYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
1Identification
【Name】
4-ALLYL-5-(2-ISOPROPYL-5-METHYL-PHENOXYMETHYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
【CAS】
【MDL】
MFCD04379264
【English Synonyms】
【Formula】
C16 H21 N3 O S
【MolWeight】
303.428
【Inchi】
InChI=1S/C16H21N3OS/c1-5-8-19-15(17-18-16(19)21)10-20-14-9-12(4)6-7-13(14)11(2)3/h5-7,9,11H,1,8,10H2,2-4H3,(H,18,21)
【InChIKey】
InChIKey=WWGVXZQSAWLTFC-UHFFFAOYSA-N
【SMILES】
Cc1ccc(c(c1)OCc2nnc(n2CC=C)S)C(C)C
【MOL File】
4-ALLYL-5-(2-ISOPROP….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:4
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-ALLYL-5-(2-ISOPROPYL-5-METHYL-PHENOXYMETHYL)-4H-[1,2,4]TRIAZOLE-3-THIOL.cml