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

C10H16N4O4 — CID 83094557

IUPAC5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1n[nH]c(NC(=O)CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-10(2,5-7(16)17)4-6(15)11-8-12-9(18-3)14-13-8/h4-5H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyJWSXCFSTEGXFDO-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.64
Rot. Bonds6

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

5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 83094557) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID83094557
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1n[nH]c(NC(=O)CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-10(2,5-7(16)17)4-6(15)11-8-12-9(18-3)14-13-8/h4-5H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyJWSXCFSTEGXFDO-UHFFFAOYSA-N
XLogP0.64
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
CID 63663974
3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
CID 63666657
3,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-5-oxopentanoic acid
CID 81583061
2-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 83094300
6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid
CID 83094560
2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 83094666
2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 83095027
5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid
CID 83095033
2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid
CID 83101179
5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid
CID 83101653
4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 83102220
3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83102685

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 83094557) is 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is COc1n[nH]c(NC(=O)CC(C)(C)CC(=O)O)n1.
What is the InChIKey of 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is JWSXCFSTEGXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-10(2,5-7(16)17)4-6(15)11-8-12-9(18-3)14-13-8/h4-5H2,1-3H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 83094557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).