4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H12N4S — CID 667615

IUPAC4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C14H12N4S/c19-14-17-16-13(12-7-4-8-15-9-12)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19)
InChIKeyPXHPPVLWNLIWNR-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.05
Rot. Bonds3

About 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 667615) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID667615
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C14H12N4S/c19-14-17-16-13(12-7-4-8-15-9-12)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19)
InChIKeyPXHPPVLWNLIWNR-UHFFFAOYSA-N
XLogP3.05
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 667615) is 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PXHPPVLWNLIWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c19-14-17-16-13(12-7-4-8-15-9-12)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19).
What are the key properties of 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 667615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).