4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C13H14N6S — CID 106033855

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cn2c(-c3cccnc3)n[nH]c2=S)cnn1C
InChIInChI=1S/C13H14N6S/c1-9-11(7-15-18(9)2)8-19-12(16-17-13(19)20)10-4-3-5-14-6-10/h3-7H,8H2,1-2H3,(H,17,20)
InChIKeyRJPRHJCDBLQAFC-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.09
Rot. Bonds3

About 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 106033855) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID106033855
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cn2c(-c3cccnc3)n[nH]c2=S)cnn1C
InChIInChI=1S/C13H14N6S/c1-9-11(7-15-18(9)2)8-19-12(16-17-13(19)20)10-4-3-5-14-6-10/h3-7H,8H2,1-2H3,(H,17,20)
InChIKeyRJPRHJCDBLQAFC-UHFFFAOYSA-N
XLogP2.09
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43154572
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61461204
4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114108684
4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 35399696
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 114139016
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 83018417
4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82422652
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 106033855) is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Cc1c(Cn2c(-c3cccnc3)n[nH]c2=S)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RJPRHJCDBLQAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-9-11(7-15-18(9)2)8-19-12(16-17-13(19)20)10-4-3-5-14-6-10/h3-7H,8H2,1-2H3,(H,17,20).
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106033855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).