5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde

C9H13N3O — CID 146641262

IUPAC5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C9H13N3O/c13-6-9-10-8(11-12-9)5-7-3-1-2-4-7/h6-7H,1-5H2,(H,10,11,12)
InChIKeyHGZVMGAUAONILE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.35
Rot. Bonds3

About 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde

5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde (PubChem CID 146641262) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde
PubChem CID146641262
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C9H13N3O/c13-6-9-10-8(11-12-9)5-7-3-1-2-4-7/h6-7H,1-5H2,(H,10,11,12)
InChIKeyHGZVMGAUAONILE-UHFFFAOYSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde (CID 146641262) is 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde is O=Cc1n[nH]c(CC2CCCC2)n1.
What is the InChIKey of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde?
The InChIKey is HGZVMGAUAONILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c13-6-9-10-8(11-12-9)5-7-3-1-2-4-7/h6-7H,1-5H2,(H,10,11,12).
What are the key properties of 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde?
5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 179.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 146641262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).