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

C13H10N4S — CID 736357

IUPAC4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C13H10N4S/c18-13-16-15-12(10-5-4-8-14-9-10)17(13)11-6-2-1-3-7-11/h1-9H,(H,16,18)
InChIKeyMXPQWTUKCULYHR-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.99
Rot. Bonds2

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

4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 736357) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID736357
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C13H10N4S/c18-13-16-15-12(10-5-4-8-14-9-10)17(13)11-6-2-1-3-7-11/h1-9H,(H,16,18)
InChIKeyMXPQWTUKCULYHR-UHFFFAOYSA-N
XLogP2.99
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nicothiazone
CID 6474573
Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
2-Acetylpyridine-(4-phenylthiosemicarbazone)
CID 5479699
4-(Propan-2-yl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 971075
4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 757582
4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 719823
1-Phenyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3000575
1-phenyl-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5369910
4-(4-chloro-2-methylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 748081
5-Pyrazin-2-yl-4-(2-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 934833
N1-Isopropyl-2-(3-pyridylmethylidene)hydrazine-1-carbothioamide
CID 9566106

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 736357) is 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MXPQWTUKCULYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c18-13-16-15-12(10-5-4-8-14-9-10)17(13)11-6-2-1-3-7-11/h1-9H,(H,16,18).
What are the key properties of 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 736357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).