[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone

C14H22N6O — CID 91083864

IUPAC[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone
SMILESCCCCCc1nnn(C(=O)n2ccnn2)c1CC(C)C
InChIInChI=1S/C14H22N6O/c1-4-5-6-7-12-13(10-11(2)3)20(18-16-12)14(21)19-9-8-15-17-19/h8-9,11H,4-7,10H2,1-3H3
InChIKeyPKELEVIOYSOXGM-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.32
Rot. Bonds6

About [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone

[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91083864) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91083864
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone
SMILESCCCCCc1nnn(C(=O)n2ccnn2)c1CC(C)C
InChIInChI=1S/C14H22N6O/c1-4-5-6-7-12-13(10-11(2)3)20(18-16-12)14(21)19-9-8-15-17-19/h8-9,11H,4-7,10H2,1-3H3
InChIKeyPKELEVIOYSOXGM-UHFFFAOYSA-N
XLogP2.32
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone (CID 91083864) is [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone is CCCCCc1nnn(C(=O)n2ccnn2)c1CC(C)C.
What is the InChIKey of [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is PKELEVIOYSOXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-4-5-6-7-12-13(10-11(2)3)20(18-16-12)14(21)19-9-8-15-17-19/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone?
[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 290.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91083864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).