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

C18H13N5O2 — CID 1435106

IUPAC2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
SMILESCn1c2ccccc2n2c(=O)c(=O)n(Cc3ccccc3C#N)nc12
InChIInChI=1S/C18H13N5O2/c1-21-14-8-4-5-9-15(14)23-17(25)16(24)22(20-18(21)23)11-13-7-3-2-6-12(13)10-19/h2-9H,11H2,1H3
InChIKeyRKMULRKMOMARME-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.27
Rot. Bonds2

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

2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile (PubChem CID 1435106) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
PubChem CID1435106
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
SMILESCn1c2ccccc2n2c(=O)c(=O)n(Cc3ccccc3C#N)nc12
InChIInChI=1S/C18H13N5O2/c1-21-14-8-4-5-9-15(14)23-17(25)16(24)22(20-18(21)23)11-13-7-3-2-6-12(13)10-19/h2-9H,11H2,1H3
InChIKeyRKMULRKMOMARME-UHFFFAOYSA-N
XLogP1.27
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dioxo-10-propan-2-yl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
CID 1435118
3,10-dimethyl-4-oxopyrimido[1,2-a]benzimidazole-2-carbonitrile
CID 142193038
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 55029434
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
2-[(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)methyl]benzonitrile
CID 82585683
2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile
CID 50961797
2-[[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]methyl]benzonitrile
CID 17407847
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
CID 11550663
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103218527

Frequently Asked Questions

What is the IUPAC name of 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile (CID 1435106) is 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile is Cn1c2ccccc2n2c(=O)c(=O)n(Cc3ccccc3C#N)nc12.
What is the InChIKey of 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
The InChIKey is RKMULRKMOMARME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-21-14-8-4-5-9-15(14)23-17(25)16(24)22(20-18(21)23)11-13-7-3-2-6-12(13)10-19/h2-9H,11H2,1H3.
What are the key properties of 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile?
2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile has a molecular weight of 331.34 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 1435106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).