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

C15H20N4S — CID 60920970

IUPAC4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CCC1CCCCC1
InChIInChI=1S/C15H20N4S/c20-15-18-17-14(13-7-4-9-16-11-13)19(15)10-8-12-5-2-1-3-6-12/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,18,20)
InChIKeyMUZJDGCTSJFBIT-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.97
Rot. Bonds4

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

4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 60920970) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID60920970
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CCC1CCCCC1
InChIInChI=1S/C15H20N4S/c20-15-18-17-14(13-7-4-9-16-11-13)19(15)10-8-12-5-2-1-3-6-12/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,18,20)
InChIKeyMUZJDGCTSJFBIT-UHFFFAOYSA-N
XLogP3.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.97
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-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
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-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-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 106033855
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114504953
4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135418187

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 60920970) is 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1CCC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MUZJDGCTSJFBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c20-15-18-17-14(13-7-4-9-16-11-13)19(15)10-8-12-5-2-1-3-6-12/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,18,20).
What are the key properties of 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60920970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).