4-methyl-3-(1,2,4-triazol-1-yl)pentanal

C8H13N3O — CID 102404193

IUPAC4-methyl-3-(1,2,4-triazol-1-yl)pentanal
SMILESCC(C)C(CC=O)n1cncn1
InChIInChI=1S/C8H13N3O/c1-7(2)8(3-4-12)11-6-9-5-10-11/h4-8H,3H2,1-2H3
InChIKeyNHHRZBKQLAWOKH-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.06
Rot. Bonds4

About 4-methyl-3-(1,2,4-triazol-1-yl)pentanal

4-methyl-3-(1,2,4-triazol-1-yl)pentanal (PubChem CID 102404193) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-methyl-3-(1,2,4-triazol-1-yl)pentanal.

Molecular Properties

Compound Name4-methyl-3-(1,2,4-triazol-1-yl)pentanal
PubChem CID102404193
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name4-methyl-3-(1,2,4-triazol-1-yl)pentanal
SMILESCC(C)C(CC=O)n1cncn1
InChIInChI=1S/C8H13N3O/c1-7(2)8(3-4-12)11-6-9-5-10-11/h4-8H,3H2,1-2H3
InChIKeyNHHRZBKQLAWOKH-UHFFFAOYSA-N
XLogP1.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1,2,4-triazol-1-yl)pentanal?
The IUPAC name of 4-methyl-3-(1,2,4-triazol-1-yl)pentanal (CID 102404193) is 4-methyl-3-(1,2,4-triazol-1-yl)pentanal.
What is the SMILES notation for 4-methyl-3-(1,2,4-triazol-1-yl)pentanal?
The canonical SMILES for 4-methyl-3-(1,2,4-triazol-1-yl)pentanal is CC(C)C(CC=O)n1cncn1.
What is the InChIKey of 4-methyl-3-(1,2,4-triazol-1-yl)pentanal?
The InChIKey is NHHRZBKQLAWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-7(2)8(3-4-12)11-6-9-5-10-11/h4-8H,3H2,1-2H3.
What are the key properties of 4-methyl-3-(1,2,4-triazol-1-yl)pentanal?
4-methyl-3-(1,2,4-triazol-1-yl)pentanal has a molecular weight of 167.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,2,4-triazol-1-yl)pentanal is sourced from PubChem (CID 102404193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).