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

C11H16N4O4 — CID 63099077

IUPAC5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1CCOCC1
InChIInChI=1S/C11H16N4O4/c1-7-10(11(17)18)13-14-15(7)6-9(16)12-8-2-4-19-5-3-8/h8H,2-6H2,1H3,(H,12,16)(H,17,18)
InChIKeyZGTYWEVDVDDIJH-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.42
Rot. Bonds4

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

5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 63099077) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID63099077
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1CCOCC1
InChIInChI=1S/C11H16N4O4/c1-7-10(11(17)18)13-14-15(7)6-9(16)12-8-2-4-19-5-3-8/h8H,2-6H2,1H3,(H,12,16)(H,17,18)
InChIKeyZGTYWEVDVDDIJH-UHFFFAOYSA-N
XLogP-0.42
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62054731
5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099079
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 55029562
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-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62054386
5-cyclobutyl-1-[2-(cyclopentylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202469
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344093
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
6-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 63098014
2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735124

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 63099077) is 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NC1CCOCC1.
What is the InChIKey of 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is ZGTYWEVDVDDIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7-10(11(17)18)13-14-15(7)6-9(16)12-8-2-4-19-5-3-8/h8H,2-6H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 63099077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).