3,5-dimethyltriazole-4-carboxylic acid

C5H7N3O2 — CID 66837071

IUPAC3,5-dimethyltriazole-4-carboxylic acid
SMILESCc1nnn(C)c1C(=O)O
InChIInChI=1S/C5H7N3O2/c1-3-4(5(9)10)8(2)7-6-3/h1-2H3,(H,9,10)
InChIKeyPTWUWEQAYDDGBT-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.18
Rot. Bonds1

About 3,5-dimethyltriazole-4-carboxylic acid

3,5-dimethyltriazole-4-carboxylic acid (PubChem CID 66837071) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3,5-dimethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyltriazole-4-carboxylic acid
PubChem CID66837071
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name3,5-dimethyltriazole-4-carboxylic acid
SMILESCc1nnn(C)c1C(=O)O
InChIInChI=1S/C5H7N3O2/c1-3-4(5(9)10)8(2)7-6-3/h1-2H3,(H,9,10)
InChIKeyPTWUWEQAYDDGBT-UHFFFAOYSA-N
XLogP-0.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyltriazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyltriazole-4-carboxylic acid (CID 66837071) is 3,5-dimethyltriazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyltriazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyltriazole-4-carboxylic acid is Cc1nnn(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyltriazole-4-carboxylic acid?
The InChIKey is PTWUWEQAYDDGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-3-4(5(9)10)8(2)7-6-3/h1-2H3,(H,9,10).
What are the key properties of 3,5-dimethyltriazole-4-carboxylic acid?
3,5-dimethyltriazole-4-carboxylic acid has a molecular weight of 141.13 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyltriazole-4-carboxylic acid is sourced from PubChem (CID 66837071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).