2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde

C24H17ClN4O2 — CID 165410922

IUPAC2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde
SMILESCn1cnnc1-c1cc(Cl)ccc1-c1cccc(N2Cc3ccc(C=O)cc3C2=O)c1
InChIInChI=1S/C24H17ClN4O2/c1-28-14-26-27-23(28)22-11-18(25)7-8-20(22)16-3-2-4-19(10-16)29-12-17-6-5-15(13-30)9-21(17)24(29)31/h2-11,13-14H,12H2,1H3
InChIKeyFSSXNAMIESXZOH-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.78
Rot. Bonds4

About 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde

2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde (PubChem CID 165410922) has the molecular formula C24H17ClN4O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde
PubChem CID165410922
Molecular FormulaC24H17ClN4O2
Molecular Weight428.88 g/mol
Exact Mass428.10
IUPAC Name2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde
SMILESCn1cnnc1-c1cc(Cl)ccc1-c1cccc(N2Cc3ccc(C=O)cc3C2=O)c1
InChIInChI=1S/C24H17ClN4O2/c1-28-14-26-27-23(28)22-11-18(25)7-8-20(22)16-3-2-4-19(10-16)29-12-17-6-5-15(13-30)9-21(17)24(29)31/h2-11,13-14H,12H2,1H3
InChIKeyFSSXNAMIESXZOH-UHFFFAOYSA-N
XLogP4.78
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.78
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

2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 167421229
3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde
CID 166557395
6-chloro-2-phenyl-3H-isoindol-1-one
CID 156790254
6-amino-2-(3-chlorophenyl)-3H-isoindol-1-one
CID 82165712
2-[3-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410762
4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 62693888
3-(3-chlorophenyl)-4-methyl-1,2,4-triazole
CID 79002375
6-chloro-2-(1,2-dimethylindol-6-yl)-3H-isoindol-1-one
CID 59543256
4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411197
2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 157038799
6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410713
2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methoxy-3-oxo-1H-isoindole-5-carbaldehyde
CID 167420941

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
The IUPAC name of 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde (CID 165410922) is 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde is Cn1cnnc1-c1cc(Cl)ccc1-c1cccc(N2Cc3ccc(C=O)cc3C2=O)c1.
What is the InChIKey of 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
The InChIKey is FSSXNAMIESXZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2/c1-28-14-26-27-23(28)22-11-18(25)7-8-20(22)16-3-2-4-19(10-16)29-12-17-6-5-15(13-30)9-21(17)24(29)31/h2-11,13-14H,12H2,1H3.
What are the key properties of 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde has a molecular weight of 428.88 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 165410922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).