3-chloro-2-(triazol-1-yl)benzaldehyde

C9H6ClN3O — CID 154067436

IUPAC3-chloro-2-(triazol-1-yl)benzaldehyde
SMILESO=Cc1cccc(Cl)c1-n1ccnn1
InChIInChI=1S/C9H6ClN3O/c10-8-3-1-2-7(6-14)9(8)13-5-4-11-12-13/h1-6H
InChIKeyHMRMFOGEGHQCPF-UHFFFAOYSA-N
MW207.62 g/mol
LogP1.73
Rot. Bonds2

About 3-chloro-2-(triazol-1-yl)benzaldehyde

3-chloro-2-(triazol-1-yl)benzaldehyde (PubChem CID 154067436) has the molecular formula C9H6ClN3O and a molecular weight of 207.62 g/mol. Its IUPAC name is 3-chloro-2-(triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-(triazol-1-yl)benzaldehyde
PubChem CID154067436
Molecular FormulaC9H6ClN3O
Molecular Weight207.62 g/mol
Exact Mass207.02
IUPAC Name3-chloro-2-(triazol-1-yl)benzaldehyde
SMILESO=Cc1cccc(Cl)c1-n1ccnn1
InChIInChI=1S/C9H6ClN3O/c10-8-3-1-2-7(6-14)9(8)13-5-4-11-12-13/h1-6H
InChIKeyHMRMFOGEGHQCPF-UHFFFAOYSA-N
XLogP1.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 51.73
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

3-chloro-2-indazol-1-ylbenzaldehyde
CID 114067193
2-(2-azaspiro[4.4]nonan-2-yl)-3-chlorobenzaldehyde
CID 114279358
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
CID 114067019
1-(3-iodo-2-methylphenyl)triazole
CID 155330086
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
CID 91517519
2,3-dichlorobenzaldehyde;methanol
CID 162040206
1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617551
2-(2-chloroimidazol-1-yl)-3-methoxybenzaldehyde
CID 154261138
1-(2,3,5-trichlorophenyl)triazole
CID 146424938
1-[2-(chloromethyl)phenyl]triazole
CID 140640955
3-methoxy-2-(triazol-1-yl)benzoic acid
CID 67086877
1-(3-chloro-4-methylphenyl)triazole
CID 144674616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(triazol-1-yl)benzaldehyde?
The IUPAC name of 3-chloro-2-(triazol-1-yl)benzaldehyde (CID 154067436) is 3-chloro-2-(triazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-chloro-2-(triazol-1-yl)benzaldehyde?
The canonical SMILES for 3-chloro-2-(triazol-1-yl)benzaldehyde is O=Cc1cccc(Cl)c1-n1ccnn1.
What is the InChIKey of 3-chloro-2-(triazol-1-yl)benzaldehyde?
The InChIKey is HMRMFOGEGHQCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O/c10-8-3-1-2-7(6-14)9(8)13-5-4-11-12-13/h1-6H.
What are the key properties of 3-chloro-2-(triazol-1-yl)benzaldehyde?
3-chloro-2-(triazol-1-yl)benzaldehyde has a molecular weight of 207.62 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(triazol-1-yl)benzaldehyde is sourced from PubChem (CID 154067436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).