5-benzhydrylsulfanyl-1H-1,2,4-triazole

C15H13N3S — CID 777641

IUPAC5-benzhydrylsulfanyl-1H-1,2,4-triazole
SMILESc1ccc(C(Sc2ncn[nH]2)c2ccccc2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-12(8-4-1)14(13-9-5-2-6-10-13)19-15-16-11-17-18-15/h1-11,14H,(H,16,17,18)
InChIKeyJTEGBHNNLLIXMX-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.69
Rot. Bonds4

About 5-benzhydrylsulfanyl-1H-1,2,4-triazole

5-benzhydrylsulfanyl-1H-1,2,4-triazole (PubChem CID 777641) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 5-benzhydrylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzhydrylsulfanyl-1H-1,2,4-triazole
PubChem CID777641
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name5-benzhydrylsulfanyl-1H-1,2,4-triazole
SMILESc1ccc(C(Sc2ncn[nH]2)c2ccccc2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-12(8-4-1)14(13-9-5-2-6-10-13)19-15-16-11-17-18-15/h1-11,14H,(H,16,17,18)
InChIKeyJTEGBHNNLLIXMX-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzhydrylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-benzhydrylsulfanyl-1H-1,2,4-triazole (CID 777641) is 5-benzhydrylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzhydrylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-benzhydrylsulfanyl-1H-1,2,4-triazole is c1ccc(C(Sc2ncn[nH]2)c2ccccc2)cc1.
What is the InChIKey of 5-benzhydrylsulfanyl-1H-1,2,4-triazole?
The InChIKey is JTEGBHNNLLIXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)14(13-9-5-2-6-10-13)19-15-16-11-17-18-15/h1-11,14H,(H,16,17,18).
What are the key properties of 5-benzhydrylsulfanyl-1H-1,2,4-triazole?
5-benzhydrylsulfanyl-1H-1,2,4-triazole has a molecular weight of 267.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydrylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 777641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).