2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid

C12H13N5O4 — CID 106283408

IUPAC2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(C(=O)O)c1O)c1ncn[nH]1
InChIInChI=1S/C12H13N5O4/c1-6(10-13-5-14-17-10)15-12(21)16-8-4-2-3-7(9(8)18)11(19)20/h2-6,18H,1H3,(H,19,20)(H,13,14,17)(H2,15,16,21)
InChIKeyRXGPLTDWSKLNEY-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.09
Rot. Bonds4

About 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid

2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 106283408) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
PubChem CID106283408
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(C(=O)O)c1O)c1ncn[nH]1
InChIInChI=1S/C12H13N5O4/c1-6(10-13-5-14-17-10)15-12(21)16-8-4-2-3-7(9(8)18)11(19)20/h2-6,18H,1H3,(H,19,20)(H,13,14,17)(H2,15,16,21)
InChIKeyRXGPLTDWSKLNEY-UHFFFAOYSA-N
XLogP1.09
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
1-(2-methoxyphenyl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158674
1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158665
2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 104833506
2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 104833746
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106283174
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
1-(2-ethylquinolin-4-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 124728310
1-[3-[1-(methylamino)ethyl]phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 106283450
3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid
CID 113458409

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (CID 106283408) is 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1cccc(C(=O)O)c1O)c1ncn[nH]1.
What is the InChIKey of 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is RXGPLTDWSKLNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-6(10-13-5-14-17-10)15-12(21)16-8-4-2-3-7(9(8)18)11(19)20/h2-6,18H,1H3,(H,19,20)(H,13,14,17)(H2,15,16,21).
What are the key properties of 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106283408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).