2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid

C19H13Cl3N4O4 — CID 45277398

IUPAC2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESO=C(O)Cn1nc2n(Cc3ccc(C(Cl)(Cl)Cl)cc3)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C19H13Cl3N4O4/c20-19(21,22)12-7-5-11(6-8-12)9-24-13-3-1-2-4-14(13)26-17(30)16(29)25(10-15(27)28)23-18(24)26/h1-8H,9-10H2,(H,27,28)
InChIKeyCBPBLJRUDFCSAG-UHFFFAOYSA-N
MW467.70 g/mol
LogP2.77
Rot. Bonds4

About 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid

2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (PubChem CID 45277398) has the molecular formula C19H13Cl3N4O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
PubChem CID45277398
Molecular FormulaC19H13Cl3N4O4
Molecular Weight467.70 g/mol
Exact Mass466.00
IUPAC Name2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESO=C(O)Cn1nc2n(Cc3ccc(C(Cl)(Cl)Cl)cc3)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C19H13Cl3N4O4/c20-19(21,22)12-7-5-11(6-8-12)9-24-13-3-1-2-4-14(13)26-17(30)16(29)25(10-15(27)28)23-18(24)26/h1-8H,9-10H2,(H,27,28)
InChIKeyCBPBLJRUDFCSAG-UHFFFAOYSA-N
XLogP2.77
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(10-Benzyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
CID 9975154
2-[10-[(4-Chlorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10872720
[2-(Carboxymethyl-hydrazono)-3-(4-trifluoromethyl-benzyl)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 10873783
2-[10-[(4-Bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10884799
2-[10-[(4-Fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10915573
[2-(Carboxymethyl-hydrazono)-3-(4-chloro-benzyl)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 11069472
[2-(Carboxymethyl-hydrazono)-3-(3,4-difluoro-benzyl)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 11069492
[3-Benzyl-2-(carboxymethyl-hydrazono)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 11728312
2-[10-[(3,4-Difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 11825203
2-[10-[(4-Bromophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 45277397
2-[10-[(2,4-Difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 45277573
2-[3,4-Dioxo-10-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10895028

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (CID 45277398) is 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is O=C(O)Cn1nc2n(Cc3ccc(C(Cl)(Cl)Cl)cc3)c3ccccc3n2c(=O)c1=O.
What is the InChIKey of 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The InChIKey is CBPBLJRUDFCSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N4O4/c20-19(21,22)12-7-5-11(6-8-12)9-24-13-3-1-2-4-14(13)26-17(30)16(29)25(10-15(27)28)23-18(24)26/h1-8H,9-10H2,(H,27,28).
What are the key properties of 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid has a molecular weight of 467.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is sourced from PubChem (CID 45277398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).