1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile

C13H19N5S — CID 79637088

IUPAC1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCn1cnnc1SC1CCCC(C#N)(NC2CC2)C1
InChIInChI=1S/C13H19N5S/c1-18-9-15-17-12(18)19-11-3-2-6-13(7-11,8-14)16-10-4-5-10/h9-11,16H,2-7H2,1H3
InChIKeyLRETWZZOTNXAOJ-UHFFFAOYSA-N
MW277.40 g/mol
LogP1.86
Rot. Bonds4

About 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile

1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile (PubChem CID 79637088) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
PubChem CID79637088
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCn1cnnc1SC1CCCC(C#N)(NC2CC2)C1
InChIInChI=1S/C13H19N5S/c1-18-9-15-17-12(18)19-11-3-2-6-13(7-11,8-14)16-10-4-5-10/h9-11,16H,2-7H2,1H3
InChIKeyLRETWZZOTNXAOJ-UHFFFAOYSA-N
XLogP1.86
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile (CID 79637088) is 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile is Cn1cnnc1SC1CCCC(C#N)(NC2CC2)C1.
What is the InChIKey of 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The InChIKey is LRETWZZOTNXAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-18-9-15-17-12(18)19-11-3-2-6-13(7-11,8-14)16-10-4-5-10/h9-11,16H,2-7H2,1H3.
What are the key properties of 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile has a molecular weight of 277.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79637088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).