1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C13H20N4O3 — CID 102645744

IUPAC1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CC(=O)NCC1CC1
InChIInChI=1S/C13H20N4O3/c1-8(2)5-10-12(13(19)20)15-16-17(10)7-11(18)14-6-9-3-4-9/h8-9H,3-7H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyXQNDSLZIPOSPLZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.70
Rot. Bonds7

About 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645744) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645744
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CC(=O)NCC1CC1
InChIInChI=1S/C13H20N4O3/c1-8(2)5-10-12(13(19)20)15-16-17(10)7-11(18)14-6-9-3-4-9/h8-9H,3-7H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyXQNDSLZIPOSPLZ-UHFFFAOYSA-N
XLogP0.70
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 55029562
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642926
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103113293
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
1-[2-(cyclopropylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061081
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645744) is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1CC(=O)NCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is XQNDSLZIPOSPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(2)5-10-12(13(19)20)15-16-17(10)7-11(18)14-6-9-3-4-9/h8-9H,3-7H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).