2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile

C11H16N4 — CID 67753983

IUPAC2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile
SMILESC=CCc1nc(C#N)n(CCCCC)n1
InChIInChI=1S/C11H16N4/c1-3-5-6-8-15-11(9-12)13-10(14-15)7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyNXRYOYSJJKQHHY-UHFFFAOYSA-N
MW204.28 g/mol
LogP2.07
Rot. Bonds6

About 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile

2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile (PubChem CID 67753983) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile
PubChem CID67753983
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile
SMILESC=CCc1nc(C#N)n(CCCCC)n1
InChIInChI=1S/C11H16N4/c1-3-5-6-8-15-11(9-12)13-10(14-15)7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyNXRYOYSJJKQHHY-UHFFFAOYSA-N
XLogP2.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile (CID 67753983) is 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile is C=CCc1nc(C#N)n(CCCCC)n1.
What is the InChIKey of 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is NXRYOYSJJKQHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-3-5-6-8-15-11(9-12)13-10(14-15)7-4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 204.28 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 67753983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).