(2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid

C14H14N4O3 — CID 122558428

IUPAC(2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C1CC1)c1ccccc1-n1cncn1
InChIInChI=1S/C14H14N4O3/c19-13(17-12(14(20)21)9-5-6-9)10-3-1-2-4-11(10)18-8-15-7-16-18/h1-4,7-9,12H,5-6H2,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyVYWJIQBDGPUZCE-LBPRGKRZSA-N
MW286.29 g/mol
LogP0.86
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid

(2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid (PubChem CID 122558428) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
PubChem CID122558428
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C1CC1)c1ccccc1-n1cncn1
InChIInChI=1S/C14H14N4O3/c19-13(17-12(14(20)21)9-5-6-9)10-3-1-2-4-11(10)18-8-15-7-16-18/h1-4,7-9,12H,5-6H2,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyVYWJIQBDGPUZCE-LBPRGKRZSA-N
XLogP0.86
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-cyclopropyl-2-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119213678
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
(2S)-2-benzamido-2-cyclopropylacetic acid
CID 94553117
N-[(1R)-1-(2-methylpyrazol-3-yl)propyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 95525394
2-cyclopropyl-2-[[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 119213639
2-cyclopropyl-2-(pyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid
CID 103790722
2-cyclopropyl-2-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119213154
N-(3-pyrrolidin-1-ylcyclobutyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 167921131
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 131908287
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 95214370
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid (CID 122558428) is (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid is O=C(N[C@H](C(=O)O)C1CC1)c1ccccc1-n1cncn1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
The InChIKey is VYWJIQBDGPUZCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(17-12(14(20)21)9-5-6-9)10-3-1-2-4-11(10)18-8-15-7-16-18/h1-4,7-9,12H,5-6H2,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid?
(2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid has a molecular weight of 286.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 122558428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).