5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

C12H20N4O4 — CID 102643290

IUPAC5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)C(=O)NCC(C)C
InChIInChI=1S/C12H20N4O4/c1-7(2)5-13-11(17)8(3)16-9(6-20-4)10(12(18)19)14-15-16/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyUPINIQSFUZNBOF-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.46
Rot. Bonds7

About 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (PubChem CID 102643290) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
PubChem CID102643290
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)C(=O)NCC(C)C
InChIInChI=1S/C12H20N4O4/c1-7(2)5-13-11(17)8(3)16-9(6-20-4)10(12(18)19)14-15-16/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyUPINIQSFUZNBOF-UHFFFAOYSA-N
XLogP0.46
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 55029871
5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 103119450
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643375
5-(methoxymethyl)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 102643239
1-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643245
1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643273
methyl 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103118691
1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053727
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053896
5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103119141
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645639
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 55030098

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (CID 102643290) is 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1C(C)C(=O)NCC(C)C.
What is the InChIKey of 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is UPINIQSFUZNBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-7(2)5-13-11(17)8(3)16-9(6-20-4)10(12(18)19)14-15-16/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19).
What are the key properties of 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 102643290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).