2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile

C13H20N4 — CID 65402220

IUPAC2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCCCC1CCC(c2n[nH]c(CC#N)n2)CC1
InChIInChI=1S/C13H20N4/c1-2-3-10-4-6-11(7-5-10)13-15-12(8-9-14)16-17-13/h10-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyFYZNWXIRAZKQCM-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.94
Rot. Bonds4

About 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 65402220) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID65402220
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCCCC1CCC(c2n[nH]c(CC#N)n2)CC1
InChIInChI=1S/C13H20N4/c1-2-3-10-4-6-11(7-5-10)13-15-12(8-9-14)16-17-13/h10-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyFYZNWXIRAZKQCM-UHFFFAOYSA-N
XLogP2.94
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 65402220) is 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile is CCCC1CCC(c2n[nH]c(CC#N)n2)CC1.
What is the InChIKey of 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is FYZNWXIRAZKQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-3-10-4-6-11(7-5-10)13-15-12(8-9-14)16-17-13/h10-11H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propylcyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 65402220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).