2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

C16H15ClN4O — CID 70438097

IUPAC2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)C(n2cncn2)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O/c17-11-5-7-12(8-6-11)21-15(20-10-18-9-19-20)13-3-1-2-4-14(13)16(21)22/h5-10,15H,1-4H2
InChIKeyUWETXDJUEMQRFE-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.35
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 70438097) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID70438097
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)C(n2cncn2)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O/c17-11-5-7-12(8-6-11)21-15(20-10-18-9-19-20)13-3-1-2-4-14(13)16(21)22/h5-10,15H,1-4H2
InChIKeyUWETXDJUEMQRFE-UHFFFAOYSA-N
XLogP3.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 70438097) is 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is O=C1C2=C(CCCC2)C(n2cncn2)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is UWETXDJUEMQRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-11-5-7-12(8-6-11)21-15(20-10-18-9-19-20)13-3-1-2-4-14(13)16(21)22/h5-10,15H,1-4H2.
What are the key properties of 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 314.78 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 70438097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).