1-benzyl-5-benzylsulfanyl-1,2,4-triazole

C16H15N3S — CID 675230

IUPAC1-benzyl-5-benzylsulfanyl-1,2,4-triazole
SMILESc1ccc(CSc2ncnn2Cc2ccccc2)cc1
InChIInChI=1S/C16H15N3S/c1-3-7-14(8-4-1)11-19-16(17-13-18-19)20-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyXPKGKOVSNDTPQQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.62
Rot. Bonds5

About 1-benzyl-5-benzylsulfanyl-1,2,4-triazole

1-benzyl-5-benzylsulfanyl-1,2,4-triazole (PubChem CID 675230) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-benzyl-5-benzylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-5-benzylsulfanyl-1,2,4-triazole
PubChem CID675230
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name1-benzyl-5-benzylsulfanyl-1,2,4-triazole
SMILESc1ccc(CSc2ncnn2Cc2ccccc2)cc1
InChIInChI=1S/C16H15N3S/c1-3-7-14(8-4-1)11-19-16(17-13-18-19)20-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyXPKGKOVSNDTPQQ-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 729799
1-benzyl-5-phenylsulfanyl-1,2,4-triazole
CID 11323114
2-benzyl-1,2,4-triazol-3-amine;hydrochloride
CID 163993287
2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid
CID 173219176
2-benzylsulfanylimidazol-1-amine
CID 22177467
1-benzyl-5-methyl-1,2,4-triazin-6-one
CID 15722032
1-benzyl-2-[(4-chlorophenyl)methylsulfanyl]imidazole
CID 788065
3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile
CID 84782323
3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine
CID 84793832
2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
CID 851026
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
CID 90027318

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-benzylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-benzyl-5-benzylsulfanyl-1,2,4-triazole (CID 675230) is 1-benzyl-5-benzylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-5-benzylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-benzyl-5-benzylsulfanyl-1,2,4-triazole is c1ccc(CSc2ncnn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-benzylsulfanyl-1,2,4-triazole?
The InChIKey is XPKGKOVSNDTPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-3-7-14(8-4-1)11-19-16(17-13-18-19)20-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2.
What are the key properties of 1-benzyl-5-benzylsulfanyl-1,2,4-triazole?
1-benzyl-5-benzylsulfanyl-1,2,4-triazole has a molecular weight of 281.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-benzylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 675230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).