3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid

C9H13N5O4 — CID 64893712

IUPAC3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCc1ncn[nH]1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C9H13N5O4/c15-7(16)9(1-2-18-4-9)13-8(17)10-3-6-11-5-12-14-6/h5H,1-4H2,(H,15,16)(H2,10,13,17)(H,11,12,14)
InChIKeyULCPSXNIFABDRL-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.15
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid

3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 64893712) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID64893712
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCc1ncn[nH]1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C9H13N5O4/c15-7(16)9(1-2-18-4-9)13-8(17)10-3-6-11-5-12-14-6/h5H,1-4H2,(H,15,16)(H2,10,13,17)(H,11,12,14)
InChIKeyULCPSXNIFABDRL-UHFFFAOYSA-N
XLogP-1.15
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-methyl-3-pyridinyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892061
3-(pyridin-3-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64890825
3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892261
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 106303831
1-amino-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 65463843
3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
3-(2H-triazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 64890738
4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid
CID 115293006
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66407808
1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 116656324
3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64523525
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid (CID 64893712) is 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid is O=C(NCc1ncn[nH]1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is ULCPSXNIFABDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c15-7(16)9(1-2-18-4-9)13-8(17)10-3-6-11-5-12-14-6/h5H,1-4H2,(H,15,16)(H2,10,13,17)(H,11,12,14).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of -1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64893712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).