2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid

C12H10BrN5O2 — CID 114901173

IUPAC2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid
SMILESN#Cc1ccc(Br)cc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H10BrN5O2/c13-9-2-1-8(4-14)11(3-9)15-5-10-6-18(17-16-10)7-12(19)20/h1-3,6,15H,5,7H2,(H,19,20)
InChIKeyGJWJCBLMSYQCQG-UHFFFAOYSA-N
MW336.15 g/mol
LogP1.61
Rot. Bonds5

About 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid

2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid (PubChem CID 114901173) has the molecular formula C12H10BrN5O2 and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid
PubChem CID114901173
Molecular FormulaC12H10BrN5O2
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC Name2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid
SMILESN#Cc1ccc(Br)cc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H10BrN5O2/c13-9-2-1-8(4-14)11(3-9)15-5-10-6-18(17-16-10)7-12(19)20/h1-3,6,15H,5,7H2,(H,19,20)
InChIKeyGJWJCBLMSYQCQG-UHFFFAOYSA-N
XLogP1.61
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 107799384
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
CID 115457868
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698173

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid (CID 114901173) is 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid is N#Cc1ccc(Br)cc1NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid?
The InChIKey is GJWJCBLMSYQCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2/c13-9-2-1-8(4-14)11(3-9)15-5-10-6-18(17-16-10)7-12(19)20/h1-3,6,15H,5,7H2,(H,19,20).
What are the key properties of 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid?
2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid has a molecular weight of 336.15 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 114901173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).