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

C14H24N4O3 — CID 102645639

IUPAC1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C14H24N4O3/c1-8(2)7-10-11(13(20)21)16-17-18(10)9(3)12(19)15-14(4,5)6/h8-9H,7H2,1-6H3,(H,15,19)(H,20,21)
InChIKeyQRFQQWBDYPXAHX-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.65
Rot. Bonds5

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

1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645639) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645639
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C14H24N4O3/c1-8(2)7-10-11(13(20)21)16-17-18(10)9(3)12(19)15-14(4,5)6/h8-9H,7H2,1-6H3,(H,15,19)(H,20,21)
InChIKeyQRFQQWBDYPXAHX-UHFFFAOYSA-N
XLogP1.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645639) is 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(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-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is QRFQQWBDYPXAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-8(2)7-10-11(13(20)21)16-17-18(10)9(3)12(19)15-14(4,5)6/h8-9H,7H2,1-6H3,(H,15,19)(H,20,21).
What are the key properties of 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).