3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole

C15H13N3S — CID 721791

IUPAC3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-19-15-17-16-14(12-8-4-2-5-9-12)18(15)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyPAKRAHUFFMXUFR-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.66
Rot. Bonds3

About 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole

3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole (PubChem CID 721791) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole
PubChem CID721791
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-19-15-17-16-14(12-8-4-2-5-9-12)18(15)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyPAKRAHUFFMXUFR-UHFFFAOYSA-N
XLogP3.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
1H-Tetrazole, 1,5-diphenyl-
CID 139033
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide
CID 12217212
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
1-(4-methylphenyl)-5-phenyl-1H-tetrazole
CID 3638362
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole (CID 721791) is 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole is CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The InChIKey is PAKRAHUFFMXUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-19-15-17-16-14(12-8-4-2-5-9-12)18(15)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole?
3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole has a molecular weight of 267.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 721791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).