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

C12H18N4O — CID 116782128

IUPAC2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCCOC1(c2n[nH]c(CC#N)n2)CCCCC1
InChIInChI=1S/C12H18N4O/c1-2-17-12(7-4-3-5-8-12)11-14-10(6-9-13)15-16-11/h2-8H2,1H3,(H,14,15,16)
InChIKeyNTXKPMJZUCTIOR-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.07
Rot. Bonds4

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

2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 116782128) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID116782128
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCCOC1(c2n[nH]c(CC#N)n2)CCCCC1
InChIInChI=1S/C12H18N4O/c1-2-17-12(7-4-3-5-8-12)11-14-10(6-9-13)15-16-11/h2-8H2,1H3,(H,14,15,16)
InChIKeyNTXKPMJZUCTIOR-UHFFFAOYSA-N
XLogP2.07
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole
CID 116782491
2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 80681122
[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 116779554
4-[3-(1-ethoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106527668
4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
CID 136771082
2-[3-(1-ethoxycyclohexyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106527661
[3-(4-methoxyoxan-4-yl)-1H-1,2,4-triazol-5-yl]methanol
CID 116782471
4-chloro-2-(1-ethoxycyclohexyl)-6-propylpyrimidine
CID 116745703
1-[2-(1-ethoxycycloheptyl)pyrimidin-4-yl]-N-methylmethanamine
CID 116778481
4-chloro-2-(1-ethoxycyclohexyl)-6-methylpyrimidine
CID 116745682
2-(1-ethoxycycloheptyl)-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740756
6-cyclopropyl-2-(1-ethoxycycloheptyl)pyrimidin-4-amine
CID 116776273

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 116782128) is 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile is CCOC1(c2n[nH]c(CC#N)n2)CCCCC1.
What is the InChIKey of 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is NTXKPMJZUCTIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-17-12(7-4-3-5-8-12)11-14-10(6-9-13)15-16-11/h2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 116782128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).