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

C12H20N4O4 — CID 102643375

IUPAC1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C12H20N4O4/c1-7(10(17)13-12(2,3)4)16-8(6-20-5)9(11(18)19)14-15-16/h7H,6H2,1-5H3,(H,13,17)(H,18,19)
InChIKeyRCJSGRSHBJRQLD-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.60
Rot. Bonds5

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

1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643375) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643375
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C12H20N4O4/c1-7(10(17)13-12(2,3)4)16-8(6-20-5)9(11(18)19)14-15-16/h7H,6H2,1-5H3,(H,13,17)(H,18,19)
InChIKeyRCJSGRSHBJRQLD-UHFFFAOYSA-N
XLogP0.60
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643375) is 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1C(C)C(=O)NC(C)(C)C.
What is the InChIKey of 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is RCJSGRSHBJRQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-7(10(17)13-12(2,3)4)16-8(6-20-5)9(11(18)19)14-15-16/h7H,6H2,1-5H3,(H,13,17)(H,18,19).
What are the key properties of 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).