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

C15H13N3S — CID 772049

IUPAC3-benzylsulfanyl-1-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-13(8-4-1)11-19-15-16-12-18(17-15)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyQBOOFBZUFALUFX-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.56
Rot. Bonds4

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

3-benzylsulfanyl-1-phenyl-1,2,4-triazole (PubChem CID 772049) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-1-phenyl-1,2,4-triazole
PubChem CID772049
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-benzylsulfanyl-1-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-13(8-4-1)11-19-15-16-12-18(17-15)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyQBOOFBZUFALUFX-UHFFFAOYSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Anilino-5-benzylthio-1,2,4-triazole
CID 9838682
5-(benzylsulfanyl)-1-phenyl-1H-1,2,3,4-tetrazole
CID 684006
3-[(4-Methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 1778842
3-(benzylsulfanyl)-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine
CID 16756265
5-(benzylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-amine
CID 9549125
3-(benzylsulfanyl)-1-methyl-N-phenyl-1H-1,2,4-triazol-5-amine
CID 16756166
1-benzyl-5-(benzylsulfanyl)-1H-1,2,4-triazole
CID 675230
3-[(4-chlorobenzyl)sulfanyl]-1-phenyl-1H-1,2,4-triazole
CID 1778827
3-[(2-chlorobenzyl)sulfanyl]-1-phenyl-1H-1,2,4-triazole
CID 1778828
3-chlorobenzyl1-phenyl-1H-1,2,4-triazol-3-ylsulfide
CID 1778831
3-Benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazole
CID 16371057
5-[(2-fluorobenzyl)thio]-1-(2-fluorophenyl)-1H-tetrazole
CID 777329

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-1-phenyl-1,2,4-triazole (CID 772049) is 3-benzylsulfanyl-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-1-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-1-phenyl-1,2,4-triazole is c1ccc(CSc2ncn(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-phenyl-1,2,4-triazole?
The InChIKey is QBOOFBZUFALUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-3-7-13(8-4-1)11-19-15-16-12-18(17-15)14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of 3-benzylsulfanyl-1-phenyl-1,2,4-triazole?
3-benzylsulfanyl-1-phenyl-1,2,4-triazole has a molecular weight of 267.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 772049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).