2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide

C27H25N5O2 — CID 58957944

IUPAC2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)Cc2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1
InChIInChI=1S/C27H25N5O2/c1-19(2)31(21-13-7-4-8-14-21)26(34)18-30-22-15-9-10-16-23(22)32-24(17-25(30)33)28-29-27(32)20-11-5-3-6-12-20/h3-16,19H,17-18H2,1-2H3
InChIKeyLEQIWCZLZGUSCD-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.26
Rot. Bonds5

About 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide

2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide (PubChem CID 58957944) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide
PubChem CID58957944
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)Cc2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1
InChIInChI=1S/C27H25N5O2/c1-19(2)31(21-13-7-4-8-14-21)26(34)18-30-22-15-9-10-16-23(22)32-24(17-25(30)33)28-29-27(32)20-11-5-3-6-12-20/h3-16,19H,17-18H2,1-2H3
InChIKeyLEQIWCZLZGUSCD-UHFFFAOYSA-N
XLogP4.26
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide (CID 58957944) is 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C(=O)Cc2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1.
What is the InChIKey of 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is LEQIWCZLZGUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-19(2)31(21-13-7-4-8-14-21)26(34)18-30-22-15-9-10-16-23(22)32-24(17-25(30)33)28-29-27(32)20-11-5-3-6-12-20/h3-16,19H,17-18H2,1-2H3.
What are the key properties of 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide?
2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 451.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 58957944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).