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

C17H12N4S — CID 891655

IUPAC4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1cccc2ccccc12
InChIInChI=1S/C17H12N4S/c22-17-20-19-16(13-7-4-10-18-11-13)21(17)15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,20,22)
InChIKeyVBWXCXRWTDDZNC-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.15
Rot. Bonds2

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

4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 891655) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID891655
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1cccc2ccccc12
InChIInChI=1S/C17H12N4S/c22-17-20-19-16(13-7-4-10-18-11-13)21(17)15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,20,22)
InChIKeyVBWXCXRWTDDZNC-UHFFFAOYSA-N
XLogP4.15
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.15
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-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 891655) is 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1-c1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VBWXCXRWTDDZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c22-17-20-19-16(13-7-4-10-18-11-13)21(17)15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,20,22).
What are the key properties of 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 304.38 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 891655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).