4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

C18H19N3S2 — CID 71521460

IUPAC4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H19N3S2/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3
InChIKeyNSVFALADEZSAPI-UHFFFAOYSA-N
MW341.51 g/mol
LogP5.06
Rot. Bonds6

About 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 71521460) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID71521460
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H19N3S2/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3
InChIKeyNSVFALADEZSAPI-UHFFFAOYSA-N
XLogP5.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide
CID 12217212
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
3-Methylthio-4-phenyl-5-(2-thienyl)-1,2,4-triazole
CID 829881
3-(Difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 829880
3-((5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307735
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 16196670
3-Methylsulfanyl-5-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-4-phenyl-1,2,4-triazole
CID 1528116
4-Phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 2142936
3-[[4-Phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5307584
(5-Cyclohexyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile
CID 647729
1,2,4-Triazolo(3,4-d)-1,5-benzothiazepine, 4,5-dihydro-1-methyl-
CID 3066656
4H-s-Triazolo(3,4-c)(1,4)benzothiazine, 1-methyl-
CID 13437776

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 71521460) is 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(CSc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is NSVFALADEZSAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 341.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 71521460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).