1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide

C18H15N5O2 — CID 86872730

IUPAC1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H15N5O2/c24-17-15-8-14(7-6-13(15)9-19-17)20-18(25)16-11-23(22-21-16)10-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,19,24)(H,20,25)
InChIKeyQOPBIOKZFZJBGX-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.82
Rot. Bonds4

About 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide

1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide (PubChem CID 86872730) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide
PubChem CID86872730
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H15N5O2/c24-17-15-8-14(7-6-13(15)9-19-17)20-18(25)16-11-23(22-21-16)10-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,19,24)(H,20,25)
InChIKeyQOPBIOKZFZJBGX-UHFFFAOYSA-N
XLogP1.82
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide (CID 86872730) is 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide is O=C(Nc1ccc2c(c1)C(=O)NC2)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide?
The InChIKey is QOPBIOKZFZJBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c24-17-15-8-14(7-6-13(15)9-19-17)20-18(25)16-11-23(22-21-16)10-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,19,24)(H,20,25).
What are the key properties of 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide?
1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide has a molecular weight of 333.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 86872730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).