1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde

C12H12ClN3O2 — CID 82196646

IUPAC1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c1-3-11-10(7-17)14-15-16(11)8-4-5-12(18-2)9(13)6-8/h4-7H,3H2,1-2H3
InChIKeyLVYWUCZMGZIGRN-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.30
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde

1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde (PubChem CID 82196646) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
PubChem CID82196646
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c1-3-11-10(7-17)14-15-16(11)8-4-5-12(18-2)9(13)6-8/h4-7H,3H2,1-2H3
InChIKeyLVYWUCZMGZIGRN-UHFFFAOYSA-N
XLogP2.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 94937334
1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82198930
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199577
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
1-[1-(4-chloro-3-methoxyphenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107622879
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]methanamine
CID 62737585
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole
CID 94697073

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde (CID 82196646) is 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde is CCc1c(C=O)nnn1-c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The InChIKey is LVYWUCZMGZIGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-3-11-10(7-17)14-15-16(11)8-4-5-12(18-2)9(13)6-8/h4-7H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde has a molecular weight of 265.70 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde is sourced from PubChem (CID 82196646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).