2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide

C19H16N6O3 — CID 122170084

IUPAC2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESO=C(CC1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C19H16N6O3/c26-15(22-19-23-16(24-25-19)11-6-2-1-3-7-11)10-14-18(28)20-13-9-5-4-8-12(13)17(27)21-14/h1-9,14H,10H2,(H,20,28)(H,21,27)(H2,22,23,24,25,26)
InChIKeyILGVSOSYLFLCBN-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.55
Rot. Bonds4

About 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide

2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 122170084) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID122170084
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESO=C(CC1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C19H16N6O3/c26-15(22-19-23-16(24-25-19)11-6-2-1-3-7-11)10-14-18(28)20-13-9-5-4-8-12(13)17(27)21-14/h1-9,14H,10H2,(H,20,28)(H,21,27)(H2,22,23,24,25,26)
InChIKeyILGVSOSYLFLCBN-UHFFFAOYSA-N
XLogP1.55
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide (CID 122170084) is 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide is O=C(CC1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is ILGVSOSYLFLCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3/c26-15(22-19-23-16(24-25-19)11-6-2-1-3-7-11)10-14-18(28)20-13-9-5-4-8-12(13)17(27)21-14/h1-9,14H,10H2,(H,20,28)(H,21,27)(H2,22,23,24,25,26).
What are the key properties of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide?
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 376.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 122170084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).