5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

C13H18N4O4 — CID 63099079

IUPAC5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C1CC1)NC1CCOCC1
InChIInChI=1S/C13H18N4O4/c18-10(14-9-3-5-21-6-4-9)7-17-12(8-1-2-8)11(13(19)20)15-16-17/h8-9H,1-7H2,(H,14,18)(H,19,20)
InChIKeyUQDUJSYSKQEBFL-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.15
Rot. Bonds5

About 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 63099079) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID63099079
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C1CC1)NC1CCOCC1
InChIInChI=1S/C13H18N4O4/c18-10(14-9-3-5-21-6-4-9)7-17-12(8-1-2-8)11(13(19)20)15-16-17/h8-9H,1-7H2,(H,14,18)(H,19,20)
InChIKeyUQDUJSYSKQEBFL-UHFFFAOYSA-N
XLogP0.15
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclobutyl-1-[2-(cyclopentylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202469
5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099077
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62054731
5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 63937127
5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935426
5-cyclopropyl-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210566
1-[2-(cyclopropylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061081
1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644652
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935481
4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344093

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 63099079) is 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1nnc(C(=O)O)c1C1CC1)NC1CCOCC1.
What is the InChIKey of 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is UQDUJSYSKQEBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-10(14-9-3-5-21-6-4-9)7-17-12(8-1-2-8)11(13(19)20)15-16-17/h8-9H,1-7H2,(H,14,18)(H,19,20).
What are the key properties of 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 63099079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).