1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid

C11H18N4O3 — CID 55134228

IUPAC1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCCCC(C)NC(=O)C(C)n1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O3/c1-4-5-7(2)12-10(16)8(3)15-6-9(11(17)18)13-14-15/h6-8H,4-5H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyZHCQDLPGVWHQPC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.84
Rot. Bonds6

About 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid

1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid (PubChem CID 55134228) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
PubChem CID55134228
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCCCC(C)NC(=O)C(C)n1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O3/c1-4-5-7(2)12-10(16)8(3)15-6-9(11(17)18)13-14-15/h6-8H,4-5H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyZHCQDLPGVWHQPC-UHFFFAOYSA-N
XLogP0.84
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
CID 103107543
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-pentan-2-ylpropanamide
CID 81444584
1-[1-(tert-butylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 62060904
N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
CID 66213981
2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
CID 116735197
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid
CID 82202502
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid
CID 107461608
1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288710
2-[4-(hydroxymethyl)triazol-1-yl]-N-propylpropanamide
CID 62400159
1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid
CID 129494665

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid (CID 55134228) is 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid is CCCC(C)NC(=O)C(C)n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
The InChIKey is ZHCQDLPGVWHQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-5-7(2)12-10(16)8(3)15-6-9(11(17)18)13-14-15/h6-8H,4-5H2,1-3H3,(H,12,16)(H,17,18).
What are the key properties of 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 55134228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).