2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid

C15H15BrN4O3 — CID 120698173

IUPAC2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2(c3ccc(Br)cc3)CC2)nn1
InChIInChI=1S/C15H15BrN4O3/c16-11-3-1-10(2-4-11)15(5-6-15)14(23)17-7-12-8-20(19-18-12)9-13(21)22/h1-4,8H,5-7,9H2,(H,17,23)(H,21,22)
InChIKeyVAPKKEPQXSXAOO-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.47
Rot. Bonds6

About 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698173) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698173
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2(c3ccc(Br)cc3)CC2)nn1
InChIInChI=1S/C15H15BrN4O3/c16-11-3-1-10(2-4-11)15(5-6-15)14(23)17-7-12-8-20(19-18-12)9-13(21)22/h1-4,8H,5-7,9H2,(H,17,23)(H,21,22)
InChIKeyVAPKKEPQXSXAOO-UHFFFAOYSA-N
XLogP1.47
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698334
2-[4-[[(1-phenylcyclobutanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698595
2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698552
2-[4-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698426
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
2-[4-[[[1-(aminomethyl)cyclopentanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458126
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(3-aminooxolane-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458213
2-[4-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698564
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
1-(4-bromophenyl)-N-[(6-methyl-2-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 56817614
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698173) is 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C2(c3ccc(Br)cc3)CC2)nn1.
What is the InChIKey of 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is VAPKKEPQXSXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c16-11-3-1-10(2-4-11)15(5-6-15)14(23)17-7-12-8-20(19-18-12)9-13(21)22/h1-4,8H,5-7,9H2,(H,17,23)(H,21,22).
What are the key properties of 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 379.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).