1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde

C12H12ClN3O2 — CID 82198930

IUPAC1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1cc(Cl)ccc1OC
InChIInChI=1S/C12H12ClN3O2/c1-3-10-9(7-17)14-15-16(10)11-6-8(13)4-5-12(11)18-2/h4-7H,3H2,1-2H3
InChIKeyFUDYXXGBDXBBJC-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.30
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde

1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde (PubChem CID 82198930) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
PubChem CID82198930
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1cc(Cl)ccc1OC
InChIInChI=1S/C12H12ClN3O2/c1-3-10-9(7-17)14-15-16(10)11-6-8(13)4-5-12(11)18-2/h4-7H,3H2,1-2H3
InChIKeyFUDYXXGBDXBBJC-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-ethyltriazole-4-carbaldehyde
CID 82196646
1-(2-methoxy-5-methylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82200668
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 94937334
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
3-(5-chloro-2-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369550
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82196334
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazol-4-amine
CID 79508505
1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
CID 82528095
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
CID 82205109

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde (CID 82198930) is 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde is CCc1c(C=O)nnn1-c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The InChIKey is FUDYXXGBDXBBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-3-10-9(7-17)14-15-16(10)11-6-8(13)4-5-12(11)18-2/h4-7H,3H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
1-(5-chloro-2-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-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde is sourced from PubChem (CID 82198930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).