3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid

C8H12N4O3 — CID 63663974

IUPAC3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c1-5(3-7(14)15)2-6(13)11-8-9-4-10-12-8/h4-5H,2-3H2,1H3,(H,14,15)(H2,9,10,11,12,13)
InChIKeyXGDZMYJKUBFQEV-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.24
Rot. Bonds5

About 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid

3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid (PubChem CID 63663974) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
PubChem CID63663974
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c1-5(3-7(14)15)2-6(13)11-8-9-4-10-12-8/h4-5H,2-3H2,1H3,(H,14,15)(H2,9,10,11,12,13)
InChIKeyXGDZMYJKUBFQEV-UHFFFAOYSA-N
XLogP0.24
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)pentanoic acid
CID 89744692
5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
CID 12541816
2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]cyclopentyl]acetic acid
CID 18873850
2,2-dimethyl-3-(1H-1,2,4-triazol-3-ylcarbamoyl)cyclopropanecarboxylic acid
CID 56723906
2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
CID 63663766
2-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63663768
6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid
CID 63663973
2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
CID 63666243
3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
CID 63666657
2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]cyclohexyl]acetic acid
CID 63666871
5-hydroxy-N-(1H-1,2,4-triazol-5-yl)pentanamide
CID 79199696
5-[(2-Methyl-1,2,4-triazol-3-yl)amino]-5-oxopentanoic acid
CID 81582418

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid (CID 63663974) is 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid is CC(CC(=O)O)CC(=O)Nc1ncn[nH]1.
What is the InChIKey of 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
The InChIKey is XGDZMYJKUBFQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5(3-7(14)15)2-6(13)11-8-9-4-10-12-8/h4-5H,2-3H2,1H3,(H,14,15)(H2,9,10,11,12,13).
What are the key properties of 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid has a molecular weight of 212.21 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid is sourced from PubChem (CID 63663974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).