(2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid

C17H14N4O3 — CID 167867101

IUPAC(2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C17H14N4O3/c22-16(20-14(17(23)24)11-4-2-1-3-5-11)13-8-6-12(7-9-13)15-18-10-19-21-15/h1-10,14H,(H,20,22)(H,23,24)(H,18,19,21)/t14-/m0/s1
InChIKeyFQYJBPQJPNJXTL-AWEZNQCLSA-N
MW322.32 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid

(2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid (PubChem CID 167867101) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid
PubChem CID167867101
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C17H14N4O3/c22-16(20-14(17(23)24)11-4-2-1-3-5-11)13-8-6-12(7-9-13)15-18-10-19-21-15/h1-10,14H,(H,20,22)(H,23,24)(H,18,19,21)/t14-/m0/s1
InChIKeyFQYJBPQJPNJXTL-AWEZNQCLSA-N
XLogP2.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 97252587
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
(2S)-2-[(4-cyanobenzoyl)amino]-2-phenylacetic acid
CID 30112923
N-(2-hydroxy-1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 110001278
(2S)-2-[(6-chloropyridine-3-carbonyl)amino]-2-phenylacetic acid
CID 93303062
(2S)-2-[(6-methoxypyridine-3-carbonyl)amino]-2-phenylacetic acid
CID 93310081
(2S)-2-[(2-chloropyridine-4-carbonyl)amino]-2-phenylacetic acid
CID 103804574
2-[(2-methylpyridine-4-carbonyl)amino]-2-phenylacetic acid
CID 106752480
(2R)-2-[(3,5-dibromobenzoyl)amino]-2-phenylacetic acid
CID 107971317
(2R)-2-(furan-3-carbonylamino)-2-phenylacetic acid
CID 30049473
(2S)-2-[(3-chloro-4-hydroxybenzoyl)amino]-2-phenylacetic acid
CID 29046743
2-[(3-amino-4-chlorobenzoyl)amino]-2-phenylacetic acid
CID 61157313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid (CID 167867101) is (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)c1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid?
The InChIKey is FQYJBPQJPNJXTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-16(20-14(17(23)24)11-4-2-1-3-5-11)13-8-6-12(7-9-13)15-18-10-19-21-15/h1-10,14H,(H,20,22)(H,23,24)(H,18,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid?
(2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[4-(1H-1,2,4-triazol-5-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 167867101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).