3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid

C20H24N4O4 — CID 97453602

IUPAC3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESC[C@@H](c1nc(C2CCOCC2)nn1-c1cccc(C(=O)O)c1)N1CCCC1=O
InChIInChI=1S/C20H24N4O4/c1-13(23-9-3-6-17(23)25)19-21-18(14-7-10-28-11-8-14)22-24(19)16-5-2-4-15(12-16)20(26)27/h2,4-5,12-14H,3,6-11H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyRHBDOVWYXFUBRL-ZDUSSCGKSA-N
MW384.44 g/mol
LogP2.54
Rot. Bonds5

About 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid

3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 97453602) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
PubChem CID97453602
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESC[C@@H](c1nc(C2CCOCC2)nn1-c1cccc(C(=O)O)c1)N1CCCC1=O
InChIInChI=1S/C20H24N4O4/c1-13(23-9-3-6-17(23)25)19-21-18(14-7-10-28-11-8-14)22-24(19)16-5-2-4-15(12-16)20(26)27/h2,4-5,12-14H,3,6-11H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyRHBDOVWYXFUBRL-ZDUSSCGKSA-N
XLogP2.54
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid
CID 86286044
1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 97280151
(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
CID 74231750
3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
CID 82590947
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82770602
N-(3,4-dihydro-2H-chromen-4-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18115302
3-[(3S)-oxolan-3-yl]benzoic acid
CID 97055073
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 139002833
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 45169114

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid (CID 97453602) is 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid is C[C@@H](c1nc(C2CCOCC2)nn1-c1cccc(C(=O)O)c1)N1CCCC1=O.
What is the InChIKey of 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is RHBDOVWYXFUBRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13(23-9-3-6-17(23)25)19-21-18(14-7-10-28-11-8-14)22-24(19)16-5-2-4-15(12-16)20(26)27/h2,4-5,12-14H,3,6-11H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid?
3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 384.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 97453602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).