1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

C9H12N4O3 — CID 62054731

IUPAC1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1CC1
InChIInChI=1S/C9H12N4O3/c1-5-8(9(15)16)11-12-13(5)4-7(14)10-6-2-3-6/h6H,2-4H2,1H3,(H,10,14)(H,15,16)
InChIKeyRRJQGKKIWYYICN-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.44
Rot. Bonds4

About 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62054731) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62054731
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1CC1
InChIInChI=1S/C9H12N4O3/c1-5-8(9(15)16)11-12-13(5)4-7(14)10-6-2-3-6/h6H,2-4H2,1H3,(H,10,14)(H,15,16)
InChIKeyRRJQGKKIWYYICN-UHFFFAOYSA-N
XLogP-0.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 62054731) is 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NC1CC1.
What is the InChIKey of 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is RRJQGKKIWYYICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5-8(9(15)16)11-12-13(5)4-7(14)10-6-2-3-6/h6H,2-4H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).