2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile

C14H22N4OS — CID 62884797

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(Sc2n[nH]c(=O)n2CC)C1
InChIInChI=1S/C14H22N4OS/c1-3-5-10-6-7-11(9-15)12(8-10)20-14-17-16-13(19)18(14)4-2/h10-12H,3-8H2,1-2H3,(H,16,19)
InChIKeyPUISAKVMNVOAIZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.79
Rot. Bonds5

About 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 62884797) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID62884797
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(Sc2n[nH]c(=O)n2CC)C1
InChIInChI=1S/C14H22N4OS/c1-3-5-10-6-7-11(9-15)12(8-10)20-14-17-16-13(19)18(14)4-2/h10-12H,3-8H2,1-2H3,(H,16,19)
InChIKeyPUISAKVMNVOAIZ-UHFFFAOYSA-N
XLogP2.79
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64632361
4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 126798499
4-ethyl-3-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 64905894
4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60715034
4-ethyl-3-[2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633343
4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
CID 62884499
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 62884798
3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 79862770
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996047
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile
CID 55223023
4-ethyl-3-[3-(ethylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722473
4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 107785929

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile (CID 62884797) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(Sc2n[nH]c(=O)n2CC)C1.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is PUISAKVMNVOAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-3-5-10-6-7-11(9-15)12(8-10)20-14-17-16-13(19)18(14)4-2/h10-12H,3-8H2,1-2H3,(H,16,19).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 294.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 62884797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).