2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde

C9H8ClN3O — CID 174495047

IUPAC2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N=CNN1c1cccc(Cl)c1
InChIInChI=1S/C9H8ClN3O/c10-7-2-1-3-8(4-7)13-9(5-14)11-6-12-13/h1-6,9H,(H,11,12)
InChIKeyCFHZVESMIGUAOL-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.22
Rot. Bonds2

About 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde

2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde (PubChem CID 174495047) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
PubChem CID174495047
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N=CNN1c1cccc(Cl)c1
InChIInChI=1S/C9H8ClN3O/c10-7-2-1-3-8(4-7)13-9(5-14)11-6-12-13/h1-6,9H,(H,11,12)
InChIKeyCFHZVESMIGUAOL-UHFFFAOYSA-N
XLogP1.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)piperazine-2-carbaldehyde
CID 174390432
3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde
CID 105433250
4-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde
CID 83883531
1-(3-chlorophenyl)-2H-pyrimidine
CID 154175502
8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octane
CID 22337597
4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
CID 15179076
1-(3-chlorophenyl)azonane
CID 145391535
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
(3R)-1-(3-chlorophenyl)-3-methylpiperazine
CID 10822374
4-amino-5-(3-chlorophenyl)-1,5-dihydroimidazol-2-one
CID 79960805
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde (CID 174495047) is 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde is O=CC1N=CNN1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
The InChIKey is CFHZVESMIGUAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-7-2-1-3-8(4-7)13-9(5-14)11-6-12-13/h1-6,9H,(H,11,12).
What are the key properties of 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde?
2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde has a molecular weight of 209.64 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174495047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).