ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate

C17H13ClFN5O2 — CID 82564034

IUPACethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc1nc(Nc3ccc(F)c(Cl)c3)[nH]n12
InChIInChI=1S/C17H13ClFN5O2/c1-2-26-15(25)9-3-6-14-13(7-9)21-17-22-16(23-24(14)17)20-10-4-5-12(19)11(18)8-10/h3-8H,2H2,1H3,(H2,20,21,22,23)
InChIKeyNKSTWROEJZNLCD-UHFFFAOYSA-N
MW373.78 g/mol
LogP3.92
Rot. Bonds4

About ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate

ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate (PubChem CID 82564034) has the molecular formula C17H13ClFN5O2 and a molecular weight of 373.78 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
PubChem CID82564034
Molecular FormulaC17H13ClFN5O2
Molecular Weight373.78 g/mol
Exact Mass373.07
IUPAC Nameethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc1nc(Nc3ccc(F)c(Cl)c3)[nH]n12
InChIInChI=1S/C17H13ClFN5O2/c1-2-26-15(25)9-3-6-14-13(7-9)21-17-22-16(23-24(14)17)20-10-4-5-12(19)11(18)8-10/h3-8H,2H2,1H3,(H2,20,21,22,23)
InChIKeyNKSTWROEJZNLCD-UHFFFAOYSA-N
XLogP3.92
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(5-chloro-2-methylanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564033
ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564040
ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564056
N-(3,4-difluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563568
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
2-[4-(trifluoromethyl)anilino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563979
N-[4-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]phenyl]acetamide
CID 82563585
N-(3,4-dichlorophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82564280
ethyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 50764986
ethyl 2-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82563616
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
ethyl 2-[(6-bromo-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82564241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate (CID 82564034) is ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)nc1nc(Nc3ccc(F)c(Cl)c3)[nH]n12.
What is the InChIKey of ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The InChIKey is NKSTWROEJZNLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O2/c1-2-26-15(25)9-3-6-14-13(7-9)21-17-22-16(23-24(14)17)20-10-4-5-12(19)11(18)8-10/h3-8H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate has a molecular weight of 373.78 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate is sourced from PubChem (CID 82564034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).