3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole

C15H13N3S — CID 748122

IUPAC3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole
SMILESc1ccc(CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-19-15-16-14(17-18-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17,18)
InChIKeyCBPCFMMAXNCEHC-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.76
Rot. Bonds4

About 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole

3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole (PubChem CID 748122) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole
PubChem CID748122
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole
SMILESc1ccc(CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-19-15-16-14(17-18-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17,18)
InChIKeyCBPCFMMAXNCEHC-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole (CID 748122) is 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole is c1ccc(CSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole?
The InChIKey is CBPCFMMAXNCEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-19-15-16-14(17-18-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17,18).
What are the key properties of 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole?
3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole has a molecular weight of 267.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 748122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).