5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid

C8H14N4O2 — CID 28813724

IUPAC5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCCN(CC)c1nnc(C(=O)O)n1C
InChIInChI=1S/C8H14N4O2/c1-4-12(5-2)8-10-9-6(7(13)14)11(8)3/h4-5H2,1-3H3,(H,13,14)
InChIKeyDTPVWYWMDVRLEL-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.36
Rot. Bonds4

About 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid

5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 28813724) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID28813724
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCCN(CC)c1nnc(C(=O)O)n1C
InChIInChI=1S/C8H14N4O2/c1-4-12(5-2)8-10-9-6(7(13)14)11(8)3/h4-5H2,1-3H3,(H,13,14)
InChIKeyDTPVWYWMDVRLEL-UHFFFAOYSA-N
XLogP0.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid (CID 28813724) is 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid is CCN(CC)c1nnc(C(=O)O)n1C.
What is the InChIKey of 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DTPVWYWMDVRLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-4-12(5-2)8-10-9-6(7(13)14)11(8)3/h4-5H2,1-3H3,(H,13,14).
What are the key properties of 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid?
5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 198.23 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 28813724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).