1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid

C9H12N4O3 — CID 81158705

IUPAC1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCc1nc(C(=O)NC2(C(=O)O)CCC2)n[nH]1
InChIInChI=1S/C9H12N4O3/c1-5-10-6(13-12-5)7(14)11-9(8(15)16)3-2-4-9/h2-4H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)
InChIKeyWLLXTPRKMLSKCR-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.15
Rot. Bonds3

About 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid

1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81158705) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID81158705
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCc1nc(C(=O)NC2(C(=O)O)CCC2)n[nH]1
InChIInChI=1S/C9H12N4O3/c1-5-10-6(13-12-5)7(14)11-9(8(15)16)3-2-4-9/h2-4H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)
InChIKeyWLLXTPRKMLSKCR-UHFFFAOYSA-N
XLogP-0.15
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 81158705) is 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid is Cc1nc(C(=O)NC2(C(=O)O)CCC2)n[nH]1.
What is the InChIKey of 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is WLLXTPRKMLSKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5-10-6(13-12-5)7(14)11-9(8(15)16)3-2-4-9/h2-4H2,1H3,(H,11,14)(H,15,16)(H,10,12,13).
What are the key properties of 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).