5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C9H11N5O4 — CID 106283544

IUPAC5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(NC(=O)C1CC(C(=O)O)=NO1)c1ncn[nH]1
InChIInChI=1S/C9H11N5O4/c1-4(7-10-3-11-13-7)12-8(15)6-2-5(9(16)17)14-18-6/h3-4,6H,2H2,1H3,(H,12,15)(H,16,17)(H,10,11,13)
InChIKeyMLHWRLGHVDVBPK-UHFFFAOYSA-N
MW253.22 g/mol
LogP-0.79
Rot. Bonds4

About 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 106283544) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID106283544
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(NC(=O)C1CC(C(=O)O)=NO1)c1ncn[nH]1
InChIInChI=1S/C9H11N5O4/c1-4(7-10-3-11-13-7)12-8(15)6-2-5(9(16)17)14-18-6/h3-4,6H,2H2,1H3,(H,12,15)(H,16,17)(H,10,11,13)
InChIKeyMLHWRLGHVDVBPK-UHFFFAOYSA-N
XLogP-0.79
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

5-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427037
5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427588
5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426902
5-(1-methylsulfanylbutan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427545
5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426929
5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426950
6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114167863
2,4,5-trimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxolane-3-carboxamide
CID 114167912
2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106281422
5-(2-methoxypropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427611
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
CID 103725791
1-N,1-N-dimethyl-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-1,4-dicarboxamide
CID 103716377

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 106283544) is 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(NC(=O)C1CC(C(=O)O)=NO1)c1ncn[nH]1.
What is the InChIKey of 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is MLHWRLGHVDVBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c1-4(7-10-3-11-13-7)12-8(15)6-2-5(9(16)17)14-18-6/h3-4,6H,2H2,1H3,(H,12,15)(H,16,17)(H,10,11,13).
What are the key properties of 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106283544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).