3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal

C12H12ClN3O — CID 54318749

IUPAC3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal
SMILESCc1nc(-c2ccc(Cl)cc2)nn1CCC=O
InChIInChI=1S/C12H12ClN3O/c1-9-14-12(15-16(9)7-2-8-17)10-3-5-11(13)6-4-10/h3-6,8H,2,7H2,1H3
InChIKeySQCJQMQLGYFBFE-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.50
Rot. Bonds4

About 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal

3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal (PubChem CID 54318749) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal
PubChem CID54318749
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal
SMILESCc1nc(-c2ccc(Cl)cc2)nn1CCC=O
InChIInChI=1S/C12H12ClN3O/c1-9-14-12(15-16(9)7-2-8-17)10-3-5-11(13)6-4-10/h3-6,8H,2,7H2,1H3
InChIKeySQCJQMQLGYFBFE-UHFFFAOYSA-N
XLogP2.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.50
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 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal?
The IUPAC name of 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal (CID 54318749) is 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal?
The canonical SMILES for 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal is Cc1nc(-c2ccc(Cl)cc2)nn1CCC=O.
What is the InChIKey of 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal?
The InChIKey is SQCJQMQLGYFBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-9-14-12(15-16(9)7-2-8-17)10-3-5-11(13)6-4-10/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal?
3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal has a molecular weight of 249.70 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal is sourced from PubChem (CID 54318749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).