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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Related Compounds

1H-1,2,4-Triazole, 1-acetyl-3-(p-chlorophenyl)-5-methyl-
CID 3050487
1-[(4-Chlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole
CID 856003
2-[5-(2,4-Dichloro-phenyl)-3-dipropylamino-[1,2,4]triazol-1-yl]-ethanol
CID 44337106
5-(4-Chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 162663264
3-(4-chlorophenyl)-1-propionyl-1H-1,2,4-triazol-5-ylamine
CID 828610
1H-1,2,4-Triazole, 3-(4-chlorophenyl)-1-methyl-5-(methylthio)-
CID 3044468
3-(4-Chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole
CID 13028610
[5-(2,4-Dichloro-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-dipropyl-amine
CID 44337533
3-(4-Chlorophenyl)-1-ethyl-5-phenyl-1,2,4-triazole
CID 155539638
1-Benzyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 155557200
3-[3-(3-Chlorophenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 12461549
1-[3-(4-Chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one
CID 12933339

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).