2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid

C16H12FN5O2 — CID 82563998

IUPAC2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc1nc(NCc3ccc(F)cc3)[nH]n12
InChIInChI=1S/C16H12FN5O2/c17-11-4-1-9(2-5-11)8-18-15-20-16-19-12-7-10(14(23)24)3-6-13(12)22(16)21-15/h1-7H,8H2,(H,23,24)(H2,18,19,20,21)
InChIKeyWYRAMZIRXUOJOR-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.66
Rot. Bonds4

About 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid

2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid (PubChem CID 82563998) has the molecular formula C16H12FN5O2 and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
PubChem CID82563998
Molecular FormulaC16H12FN5O2
Molecular Weight325.30 g/mol
Exact Mass325.10
IUPAC Name2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc1nc(NCc3ccc(F)cc3)[nH]n12
InChIInChI=1S/C16H12FN5O2/c17-11-4-1-9(2-5-11)8-18-15-20-16-19-12-7-10(14(23)24)3-6-13(12)22(16)21-15/h1-7H,8H2,(H,23,24)(H2,18,19,20,21)
InChIKeyWYRAMZIRXUOJOR-UHFFFAOYSA-N
XLogP2.66
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(trifluoromethyl)anilino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563979
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
CID 82563801
N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563676
ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564056
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
ethyl 2-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82563616
ethyl 2-[(6-bromo-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82564241
2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208037
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564040
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid (CID 82563998) is 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid is O=C(O)c1ccc2c(c1)nc1nc(NCc3ccc(F)cc3)[nH]n12.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
The InChIKey is WYRAMZIRXUOJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2/c17-11-4-1-9(2-5-11)8-18-15-20-16-19-12-7-10(14(23)24)3-6-13(12)22(16)21-15/h1-7H,8H2,(H,23,24)(H2,18,19,20,21).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid?
2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid has a molecular weight of 325.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid is sourced from PubChem (CID 82563998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).