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

C19H15N3S — CID 949740

IUPAC3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1-c1cccc2ccccc12
InChIInChI=1S/C19H15N3S/c23-19-21-20-18(13-14-7-2-1-3-8-14)22(19)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H,21,23)
InChIKeyLUHPSDBTHKIKDB-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.67
Rot. Bonds3

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

3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 949740) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID949740
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1-c1cccc2ccccc12
InChIInChI=1S/C19H15N3S/c23-19-21-20-18(13-14-7-2-1-3-8-14)22(19)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H,21,23)
InChIKeyLUHPSDBTHKIKDB-UHFFFAOYSA-N
XLogP4.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 949740) is 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2)n1-c1cccc2ccccc12.
What is the InChIKey of 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LUHPSDBTHKIKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c23-19-21-20-18(13-14-7-2-1-3-8-14)22(19)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H,21,23).
What are the key properties of 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 317.42 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 949740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).