4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid

C9H14N4O4 — CID 83095032

IUPAC4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1n[nH]c(NC(=O)CC(C)(C)C(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-9(2,6(15)16)4-5(14)10-7-11-8(17-3)13-12-7/h4H2,1-3H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyOMCMQWAZXJFZCW-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.25
Rot. Bonds5

About 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 83095032) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID83095032
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1n[nH]c(NC(=O)CC(C)(C)C(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-9(2,6(15)16)4-5(14)10-7-11-8(17-3)13-12-7/h4H2,1-3H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyOMCMQWAZXJFZCW-UHFFFAOYSA-N
XLogP0.25
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 83095032) is 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is COc1n[nH]c(NC(=O)CC(C)(C)C(=O)O)n1.
What is the InChIKey of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is OMCMQWAZXJFZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(2,6(15)16)4-5(14)10-7-11-8(17-3)13-12-7/h4H2,1-3H3,(H,15,16)(H2,10,11,12,13,14).
What are the key properties of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 83095032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).