1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile

C11H18N4 — CID 60779043

IUPAC1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile
SMILESCCCCC(CC)Cn1cnc(C#N)n1
InChIInChI=1S/C11H18N4/c1-3-5-6-10(4-2)8-15-9-13-11(7-12)14-15/h9-10H,3-6,8H2,1-2H3
InChIKeyFWAQXAUZNUHMHL-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.37
Rot. Bonds6

About 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile

1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 60779043) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile
PubChem CID60779043
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile
SMILESCCCCC(CC)Cn1cnc(C#N)n1
InChIInChI=1S/C11H18N4/c1-3-5-6-10(4-2)8-15-9-13-11(7-12)14-15/h9-10H,3-6,8H2,1-2H3
InChIKeyFWAQXAUZNUHMHL-UHFFFAOYSA-N
XLogP2.37
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-dodecyl-1,2,4-triazole-3-carbonitrile
CID 62949584
methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate
CID 78955709
1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile
CID 83167968
1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile
CID 62951812
1-(2-ethylhexyl)-1,2,4-triazole
CID 63811004
1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile
CID 63628965
1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile
CID 63930681
1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile
CID 62951995
1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile
CID 62950686
1-(2-ethylhexyl)-2-hydroxy-6-oxopyridine-3-carbonitrile
CID 67693947
1-[1-(2-ethylhexyl)pyrazol-4-yl]propan-1-amine
CID 62729711
4-(bromomethyl)-1-(2-ethylhexyl)triazole
CID 62399724

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile (CID 60779043) is 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile is CCCCC(CC)Cn1cnc(C#N)n1.
What is the InChIKey of 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is FWAQXAUZNUHMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-3-5-6-10(4-2)8-15-9-13-11(7-12)14-15/h9-10H,3-6,8H2,1-2H3.
What are the key properties of 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile?
1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60779043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).