3-Butyl-2,4-dioxo(1,2-a)-s-triazinobenzimidazole

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Basic information

CAS: 41136-38-3
Standard SMILES: CCCCn1c(=O)[nH]c2nc3ccccc3n2c1=O
InChIKey: BMENGGSVYVKZLZ-UHFFFAOYSA-N
Molecular formula: C13H14N4O2
Average molar mass: 258.28 g/mol
Monoisotopic mass: 258.1116757

Names & identifiers

Preferred name: 3-Butyl-2,4-dioxo(1,2-a)-s-triazinobenzimidazole
IUPAC: 3-butyl-1H-[1,3,5]triazino[1,2-a]benzimidazole-2,4-dione

Names & synonyms

3-Butyl-2,4-dioxo(1,2-a)-s-triazinobenzimidazole41136-38-3132827-25-93-butyl-1H-[1,3,5]triazino[1,2-a]benzimidazole-2,4-dioneSCHEMBL11742275BMENGGSVYVKZLZ-UHFFFAOYSA-DTXSID00194074BMENGGSVYVKZLZ-UHFFFAOYSA-N3-butyl-10H-[1,3,5]triazino[1,2-a]benzimidazole-2,4-dioneMFCD11499468DS-0166193-butyl-2,4-dioxo-s-triazino[1,2-a]benzimidazole

Show more names

1,3,5-Triazino(1,2-a)benzimidazole-2,4(1H,3H)-dione, 3-butyl-3-butyl[1,3,5]triazino[1,2-a]benzimidazole-2,4(3H,10H)-dione3-Butyl-2,4-dioxo-1,2,3,4-tetrahydro-s-triazino-[1,2-a]-benzimidazole3-Butyl[1,3,5]triazino[1,2-a][1,3]benzimidazole-2,4(3H,10H)-dioneInChI=1/C13H14N4O2/c1-2-3-8-16-12(18)15-11-14-9-6-4-5-7-10(9)17(11)13(16)19/h4-7H,2-3,8H2,1H3,(H,14,15,18)

Database identifiers

CAS: 41136-38-3
PubChem CID: 135487587
DTXSID: DTXSID00194074
Nikkaji: J265.114I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 387

Related reactions

1 records

New reaction record

HRID 972746As productuspto-grants-1977_10

Compound notes

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