4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H12N4S — CID 758290

IUPAC4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H12N4S/c1-10-5-2-3-7-12(10)18-13(16-17-14(18)19)11-6-4-8-15-9-11/h2-9H,1H3,(H,17,19)
InChIKeyZAGJQFIRJFZVPB-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.30
Rot. Bonds2

About 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 758290) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID758290
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H12N4S/c1-10-5-2-3-7-12(10)18-13(16-17-14(18)19)11-6-4-8-15-9-11/h2-9H,1H3,(H,17,19)
InChIKeyZAGJQFIRJFZVPB-UHFFFAOYSA-N
XLogP3.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.30
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

Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
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
1-(2-Ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
CID 929747
5-Pyrazin-2-yl-4-(2-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 934833

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 758290) is 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZAGJQFIRJFZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-10-5-2-3-7-12(10)18-13(16-17-14(18)19)11-6-4-8-15-9-11/h2-9H,1H3,(H,17,19).
What are the key properties of 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 758290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).