(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid

C19H18N4O3 — CID 166395575

IUPAC(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid
SMILESCc1ccc(-c2cn([C@@H](C)C(=O)O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O3/c1-12-8-9-14(17-11-23(22-21-17)13(2)19(25)26)10-16(12)18(24)20-15-6-4-3-5-7-15/h3-11,13H,1-2H3,(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyZZSMVOPFZNPSLJ-ZDUSSCGKSA-N
MW350.38 g/mol
LogP3.15
Rot. Bonds5

About (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid

(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid (PubChem CID 166395575) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid
PubChem CID166395575
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid
SMILESCc1ccc(-c2cn([C@@H](C)C(=O)O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O3/c1-12-8-9-14(17-11-23(22-21-17)13(2)19(25)26)10-16(12)18(24)20-15-6-4-3-5-7-15/h3-11,13H,1-2H3,(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyZZSMVOPFZNPSLJ-ZDUSSCGKSA-N
XLogP3.15
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid (CID 166395575) is (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid is Cc1ccc(-c2cn([C@@H](C)C(=O)O)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid?
The InChIKey is ZZSMVOPFZNPSLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-8-9-14(17-11-23(22-21-17)13(2)19(25)26)10-16(12)18(24)20-15-6-4-3-5-7-15/h3-11,13H,1-2H3,(H,20,24)(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid?
(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 166395575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).