5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid

C6H9N3O2 — CID 55263665

IUPAC5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C6H9N3O2/c1-3(2)4-7-5(6(10)11)9-8-4/h3H,1-2H3,(H,10,11)(H,7,8,9)
InChIKeyWYWIXTIVRZBQRW-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.63
Rot. Bonds2

About 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid

5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 55263665) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID55263665
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C6H9N3O2/c1-3(2)4-7-5(6(10)11)9-8-4/h3H,1-2H3,(H,10,11)(H,7,8,9)
InChIKeyWYWIXTIVRZBQRW-UHFFFAOYSA-N
XLogP0.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-1H-1,2,4-triazole-5-carboxylate
CID 10464537
ethyl 5-(methoxymethyl)-1H-1,2,4-triazole-3-carboxylate
CID 57804887
5-Methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 20649096
lithium 5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 122236432
sodium 3-cyclopropyl-1H-1,2,4-triazole-5-carboxylate
CID 132353803
5-tert-butyl-4H-1,2,4-triazole-3-carboxylic acid
CID 55263666
ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate
CID 63381557
sodium 5-tert-butyl-4H-1,2,4-triazole-3-carboxylate
CID 132353738
ethyl 5-[(1R)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate hydrochloride
CID 155819699
Ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride
CID 155821775
Ethyl 3-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 45082698
Ethyl 3-(tert-butyl)-1H-1,2,4-triazole-5-carboxylate
CID 57446743

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid (CID 55263665) is 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid is CC(C)c1nc(C(=O)O)n[nH]1.
What is the InChIKey of 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WYWIXTIVRZBQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3(2)4-7-5(6(10)11)9-8-4/h3H,1-2H3,(H,10,11)(H,7,8,9).
What are the key properties of 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid?
5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 55263665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).