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

C15H14N4S — CID 971346

IUPAC4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1C
InChIInChI=1S/C15H14N4S/c1-10-4-3-5-13(11(10)2)19-14(17-18-15(19)20)12-6-8-16-9-7-12/h3-9H,1-2H3,(H,18,20)
InChIKeyPWKBBFJKVBFIJO-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.61
Rot. Bonds2

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

4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 971346) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID971346
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1C
InChIInChI=1S/C15H14N4S/c1-10-4-3-5-13(11(10)2)19-14(17-18-15(19)20)12-6-8-16-9-7-12/h3-9H,1-2H3,(H,18,20)
InChIKeyPWKBBFJKVBFIJO-UHFFFAOYSA-N
XLogP3.61
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.61
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

4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
4-(Propan-2-yl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 971075
1-(3,4-Dimethylphenyl)-3-(2-pyridinyl)thiourea
CID 2731041
4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 757582
5-Methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CID 10333656
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
4-(Allyl)-5-(quinol-6-yl)-1,2,4-triazole-3-thiol
CID 2735277
2,4-Dihydro-4-(phenylmethyl)-5-(3-pyridinyl)-3H-1,2,4-triazole-3-thione
CID 667615
4-Phenyl-5-pyridin-4-yl-4H-(1,2,4)triazole-3-thiol
CID 686249
1-[(E)-pyridin-2-ylmethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 9584745
4-((2-ME-3-PH-2-Propenylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 9615546

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 971346) is 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PWKBBFJKVBFIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-10-4-3-5-13(11(10)2)19-14(17-18-15(19)20)12-6-8-16-9-7-12/h3-9H,1-2H3,(H,18,20).
What are the key properties of 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 971346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).