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

C10H8ClN3O2 — CID 66214619

IUPAC1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(Cl)c(-n2cc(C=O)nn2)c1
InChIInChI=1S/C10H8ClN3O2/c1-16-8-2-3-9(11)10(4-8)14-5-7(6-15)12-13-14/h2-6H,1H3
InChIKeyUKTZYRQTWCHNEM-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.74
Rot. Bonds3

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

1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 66214619) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID66214619
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(Cl)c(-n2cc(C=O)nn2)c1
InChIInChI=1S/C10H8ClN3O2/c1-16-8-2-3-9(11)10(4-8)14-5-7(6-15)12-13-14/h2-6H,1H3
InChIKeyUKTZYRQTWCHNEM-UHFFFAOYSA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde (CID 66214619) is 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde is COc1ccc(Cl)c(-n2cc(C=O)nn2)c1.
What is the InChIKey of 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is UKTZYRQTWCHNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-16-8-2-3-9(11)10(4-8)14-5-7(6-15)12-13-14/h2-6H,1H3.
What are the key properties of 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde?
1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 237.65 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66214619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).