4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile

C20H17N5O2 — CID 1435118

IUPAC4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
SMILESCC(C)n1c2ccccc2n2c(=O)c(=O)n(Cc3ccc(C#N)cc3)nc12
InChIInChI=1S/C20H17N5O2/c1-13(2)24-16-5-3-4-6-17(16)25-19(27)18(26)23(22-20(24)25)12-15-9-7-14(11-21)8-10-15/h3-10,13H,12H2,1-2H3
InChIKeyGZKCROFJIVQEDR-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.31
Rot. Bonds3

About 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile

4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile (PubChem CID 1435118) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
PubChem CID1435118
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
SMILESCC(C)n1c2ccccc2n2c(=O)c(=O)n(Cc3ccc(C#N)cc3)nc12
InChIInChI=1S/C20H17N5O2/c1-13(2)24-16-5-3-4-6-17(16)25-19(27)18(26)23(22-20(24)25)12-15-9-7-14(11-21)8-10-15/h3-10,13H,12H2,1-2H3
InChIKeyGZKCROFJIVQEDR-UHFFFAOYSA-N
XLogP2.31
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
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 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile (CID 1435118) is 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile is CC(C)n1c2ccccc2n2c(=O)c(=O)n(Cc3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
The InChIKey is GZKCROFJIVQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13(2)24-16-5-3-4-6-17(16)25-19(27)18(26)23(22-20(24)25)12-15-9-7-14(11-21)8-10-15/h3-10,13H,12H2,1-2H3.
What are the key properties of 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile has a molecular weight of 359.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 1435118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).