2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid

C12H12N4O4 — CID 175889219

IUPAC2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(Nc1ccccc1)OC(Cn1cncn1)C(=O)O
InChIInChI=1S/C12H12N4O4/c17-11(18)10(6-16-8-13-7-14-16)20-12(19)15-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,15,19)(H,17,18)
InChIKeyGRCMWZMJUANRGY-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.98
Rot. Bonds5

About 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid

2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 175889219) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID175889219
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(Nc1ccccc1)OC(Cn1cncn1)C(=O)O
InChIInChI=1S/C12H12N4O4/c17-11(18)10(6-16-8-13-7-14-16)20-12(19)15-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,15,19)(H,17,18)
InChIKeyGRCMWZMJUANRGY-UHFFFAOYSA-N
XLogP0.98
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-carbamoyloxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 155012654
2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 19011134
propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate
CID 154659591
1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19849797
ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate
CID 1475746
N-[3-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676210
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
(2-imidazol-1-yl-1-phenylethyl) N-phenylcarbamate
CID 164618765
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid (CID 175889219) is 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid is O=C(Nc1ccccc1)OC(Cn1cncn1)C(=O)O.
What is the InChIKey of 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is GRCMWZMJUANRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-11(18)10(6-16-8-13-7-14-16)20-12(19)15-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,15,19)(H,17,18).
What are the key properties of 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid?
2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 175889219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).