2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde

C12H12ClN3O — CID 71255033

IUPAC2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde
SMILESCCn1nc(-c2ccc(Cl)cc2)nc1CC=O
InChIInChI=1S/C12H12ClN3O/c1-2-16-11(7-8-17)14-12(15-16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyKQDBKIGONMGSRG-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.36
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde

2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde (PubChem CID 71255033) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde
PubChem CID71255033
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde
SMILESCCn1nc(-c2ccc(Cl)cc2)nc1CC=O
InChIInChI=1S/C12H12ClN3O/c1-2-16-11(7-8-17)14-12(15-16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyKQDBKIGONMGSRG-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde (CID 71255033) is 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde is CCn1nc(-c2ccc(Cl)cc2)nc1CC=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde?
The InChIKey is KQDBKIGONMGSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-2-16-11(7-8-17)14-12(15-16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde?
2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde has a molecular weight of 249.70 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde is sourced from PubChem (CID 71255033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).