5-butan-2-yl-2H-triazole-4-carboxylic acid

C7H11N3O2 — CID 149063032

IUPAC5-butan-2-yl-2H-triazole-4-carboxylic acid
SMILESCCC(C)c1n[nH]nc1C(=O)O
InChIInChI=1S/C7H11N3O2/c1-3-4(2)5-6(7(11)12)9-10-8-5/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKeyQMFKMYLAJOPACO-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.02
Rot. Bonds3

About 5-butan-2-yl-2H-triazole-4-carboxylic acid

5-butan-2-yl-2H-triazole-4-carboxylic acid (PubChem CID 149063032) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-butan-2-yl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butan-2-yl-2H-triazole-4-carboxylic acid
PubChem CID149063032
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-butan-2-yl-2H-triazole-4-carboxylic acid
SMILESCCC(C)c1n[nH]nc1C(=O)O
InChIInChI=1S/C7H11N3O2/c1-3-4(2)5-6(7(11)12)9-10-8-5/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKeyQMFKMYLAJOPACO-UHFFFAOYSA-N
XLogP1.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 13646829
5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid
CID 175397055
5-(2,2-Difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid
CID 175864448
5-(3,3-Difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid
CID 175864475
5-(2,2-Difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid
CID 175864542
4-Carboxy-5-dodecyl sulfanyl-1,2,3-triazole
CID 177845997
5-(2-fluoropropan-2-yl)-2H-triazole-4-carboxylic acid
CID 83855068
5-cyclopropyl-1H-1,2,3-triazole-4-carboxylic acid; trifluoroacetic acid
CID 137943623
5-(2,2,3,3-tetrafluoropropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165462238
5-(1,1-difluoro-2-methylpropan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165466585
5-(1,1-difluoropropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165467444
methyl 5-(1,1-difluoropentan-3-yl)-1H-1,2,3-triazole-4-carboxylate
CID 165467553

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-butan-2-yl-2H-triazole-4-carboxylic acid (CID 149063032) is 5-butan-2-yl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-butan-2-yl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-butan-2-yl-2H-triazole-4-carboxylic acid is CCC(C)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-butan-2-yl-2H-triazole-4-carboxylic acid?
The InChIKey is QMFKMYLAJOPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-4(2)5-6(7(11)12)9-10-8-5/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10).
What are the key properties of 5-butan-2-yl-2H-triazole-4-carboxylic acid?
5-butan-2-yl-2H-triazole-4-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 149063032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).