3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile

C8H14N4 — CID 87804185

IUPAC3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
SMILESCCCN1N=CN(C#N)C1CC
InChIInChI=1S/C8H14N4/c1-3-5-12-8(4-2)11(6-9)7-10-12/h7-8H,3-5H2,1-2H3
InChIKeyXQKFJYVUUHOQLF-UHFFFAOYSA-N
MW166.23 g/mol
LogP1.17
Rot. Bonds3

About 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile

3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile (PubChem CID 87804185) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
PubChem CID87804185
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
SMILESCCCN1N=CN(C#N)C1CC
InChIInChI=1S/C8H14N4/c1-3-5-12-8(4-2)11(6-9)7-10-12/h7-8H,3-5H2,1-2H3
InChIKeyXQKFJYVUUHOQLF-UHFFFAOYSA-N
XLogP1.17
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804786
2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804498
3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804422
2-ethyl-3-methyl-2H-imidazole-1-carbonitrile
CID 174637667
2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 69382653
2-butyl-3-ethyl-4-propan-2-yl-3H-1,2,4-triazole
CID 69387208
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69382257
2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87803793
3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole
CID 69386693
3-chloro-2,4-dipropyl-3H-1,2,4-triazole
CID 69383310
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile (CID 87804185) is 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile is CCCN1N=CN(C#N)C1CC.
What is the InChIKey of 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile?
The InChIKey is XQKFJYVUUHOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-3-5-12-8(4-2)11(6-9)7-10-12/h7-8H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile?
3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile has a molecular weight of 166.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87804185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).