2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide

C22H23N5O3 — CID 1435114

IUPAC2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)nc12
InChIInChI=1S/C22H23N5O3/c1-4-25-17-7-5-6-8-18(17)27-21(30)20(29)26(24-22(25)27)13-19(28)23-16-11-9-15(10-12-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,28)
InChIKeySDGHHPCZLZRTRE-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.59
Rot. Bonds5

About 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide

2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 1435114) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID1435114
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)nc12
InChIInChI=1S/C22H23N5O3/c1-4-25-17-7-5-6-8-18(17)27-21(30)20(29)26(24-22(25)27)13-19(28)23-16-11-9-15(10-12-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,28)
InChIKeySDGHHPCZLZRTRE-UHFFFAOYSA-N
XLogP2.59
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 1435114) is 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide is CCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)nc12.
What is the InChIKey of 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is SDGHHPCZLZRTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-4-25-17-7-5-6-8-18(17)27-21(30)20(29)26(24-22(25)27)13-19(28)23-16-11-9-15(10-12-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,28).
What are the key properties of 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide?
2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 1435114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).