2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile

C16H22N4S — CID 43293038

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Sc2nnc(C3CC3)n2C2CC2)C1
InChIInChI=1S/C16H22N4S/c1-10-2-3-12(9-17)14(8-10)21-16-19-18-15(11-4-5-11)20(16)13-6-7-13/h10-14H,2-8H2,1H3
InChIKeyCKEFKIIOADMXDO-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.91
Rot. Bonds4

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 43293038) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID43293038
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Sc2nnc(C3CC3)n2C2CC2)C1
InChIInChI=1S/C16H22N4S/c1-10-2-3-12(9-17)14(8-10)21-16-19-18-15(11-4-5-11)20(16)13-6-7-13/h10-14H,2-8H2,1H3
InChIKeyCKEFKIIOADMXDO-UHFFFAOYSA-N
XLogP3.91
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile (CID 43293038) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(Sc2nnc(C3CC3)n2C2CC2)C1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is CKEFKIIOADMXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10-2-3-12(9-17)14(8-10)21-16-19-18-15(11-4-5-11)20(16)13-6-7-13/h10-14H,2-8H2,1H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 302.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).