1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde

C12H8ClN5O2 — CID 66216210

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nc(-c3cccc(Cl)c3)no2)nn1
InChIInChI=1S/C12H8ClN5O2/c13-9-3-1-2-8(4-9)12-14-11(20-16-12)6-18-5-10(7-19)15-17-18/h1-5,7H,6H2
InChIKeyPAJBCFHOJPRHQR-UHFFFAOYSA-N
MW289.68 g/mol
LogP1.84
Rot. Bonds4

About 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde (PubChem CID 66216210) has the molecular formula C12H8ClN5O2 and a molecular weight of 289.68 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
PubChem CID66216210
Molecular FormulaC12H8ClN5O2
Molecular Weight289.68 g/mol
Exact Mass289.04
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nc(-c3cccc(Cl)c3)no2)nn1
InChIInChI=1S/C12H8ClN5O2/c13-9-3-1-2-8(4-9)12-14-11(20-16-12)6-18-5-10(7-19)15-17-18/h1-5,7H,6H2
InChIKeyPAJBCFHOJPRHQR-UHFFFAOYSA-N
XLogP1.84
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66215802
3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17490289
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde
CID 66216585
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
CID 79530204
3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921120
3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 24650187
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazinane-2,4-dione
CID 71875543
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923283
5-[[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 26322362
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde (CID 66216210) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2nc(-c3cccc(Cl)c3)no2)nn1.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is PAJBCFHOJPRHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O2/c13-9-3-1-2-8(4-9)12-14-11(20-16-12)6-18-5-10(7-19)15-17-18/h1-5,7H,6H2.
What are the key properties of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 289.68 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66216210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).