2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile

C13H22N4 — CID 152714978

IUPAC2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
SMILESCCCCCCCCC(C)(C#N)n1cncn1
InChIInChI=1S/C13H22N4/c1-3-4-5-6-7-8-9-13(2,10-14)17-12-15-11-16-17/h11-12H,3-9H2,1-2H3
InChIKeyZUKFODPVVDKADZ-UHFFFAOYSA-N
MW234.35 g/mol
LogP3.27
Rot. Bonds8

About 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile

2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile (PubChem CID 152714978) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile.

Molecular Properties

Compound Name2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
PubChem CID152714978
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
SMILESCCCCCCCCC(C)(C#N)n1cncn1
InChIInChI=1S/C13H22N4/c1-3-4-5-6-7-8-9-13(2,10-14)17-12-15-11-16-17/h11-12H,3-9H2,1-2H3
InChIKeyZUKFODPVVDKADZ-UHFFFAOYSA-N
XLogP3.27
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol
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2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 65251808
2-(1,4-diazepan-1-yl)-2-methyloctanenitrile
CID 54889153
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
4-(2-methyloctan-2-yl)-1,2,4-triazole
CID 146620696
1-(2,3,3,4-tetramethylpentan-2-yl)-1,2,4-triazole
CID 170045826
4-(7-methyltetradecan-7-yl)-1,2,4-triazole
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boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile?
The IUPAC name of 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile (CID 152714978) is 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile.
What is the SMILES notation for 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile?
The canonical SMILES for 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile is CCCCCCCCC(C)(C#N)n1cncn1.
What is the InChIKey of 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile?
The InChIKey is ZUKFODPVVDKADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-3-4-5-6-7-8-9-13(2,10-14)17-12-15-11-16-17/h11-12H,3-9H2,1-2H3.
What are the key properties of 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile?
2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile has a molecular weight of 234.35 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile is sourced from PubChem (CID 152714978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).