4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile

C11H16N4 — CID 67753984

IUPAC4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile
SMILESCCCCCc1n[nH]c(CC=CC#N)n1
InChIInChI=1S/C11H16N4/c1-2-3-4-7-10-13-11(15-14-10)8-5-6-9-12/h5-6H,2-4,7-8H2,1H3,(H,13,14,15)
InChIKeyXQJJHPKKJDCGJQ-UHFFFAOYSA-N
MW204.28 g/mol
LogP2.16
Rot. Bonds6

About 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile

4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile (PubChem CID 67753984) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile.

Molecular Properties

Compound Name4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile
PubChem CID67753984
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile
SMILESCCCCCc1n[nH]c(CC=CC#N)n1
InChIInChI=1S/C11H16N4/c1-2-3-4-7-10-13-11(15-14-10)8-5-6-9-12/h5-6H,2-4,7-8H2,1H3,(H,13,14,15)
InChIKeyXQJJHPKKJDCGJQ-UHFFFAOYSA-N
XLogP2.16
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile?
The IUPAC name of 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile (CID 67753984) is 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile.
What is the SMILES notation for 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile?
The canonical SMILES for 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile is CCCCCc1n[nH]c(CC=CC#N)n1.
What is the InChIKey of 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile?
The InChIKey is XQJJHPKKJDCGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-2-3-4-7-10-13-11(15-14-10)8-5-6-9-12/h5-6H,2-4,7-8H2,1H3,(H,13,14,15).
What are the key properties of 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile?
4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile has a molecular weight of 204.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile is sourced from PubChem (CID 67753984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).