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

C15H20N4S — CID 64743677

IUPAC4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(n2c(-c3ccncc3)n[nH]c2=S)CC1C
InChIInChI=1S/C15H20N4S/c1-10-3-4-13(9-11(10)2)19-14(17-18-15(19)20)12-5-7-16-8-6-12/h5-8,10-11,13H,3-4,9H2,1-2H3,(H,18,20)
InChIKeyCVDWHAPCYNKAGY-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.00
Rot. Bonds2

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

4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 64743677) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID64743677
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(n2c(-c3ccncc3)n[nH]c2=S)CC1C
InChIInChI=1S/C15H20N4S/c1-10-3-4-13(9-11(10)2)19-14(17-18-15(19)20)12-5-7-16-8-6-12/h5-8,10-11,13H,3-4,9H2,1-2H3,(H,18,20)
InChIKeyCVDWHAPCYNKAGY-UHFFFAOYSA-N
XLogP4.00
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 64743677) is 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CC1CCC(n2c(-c3ccncc3)n[nH]c2=S)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CVDWHAPCYNKAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-10-3-4-13(9-11(10)2)19-14(17-18-15(19)20)12-5-7-16-8-6-12/h5-8,10-11,13H,3-4,9H2,1-2H3,(H,18,20).
What are the key properties of 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64743677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).