1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid

C11H13N3O3 — CID 82202111

IUPAC1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccco1
InChIInChI=1S/C11H13N3O3/c1-2-3-6-14-10(8-5-4-7-17-8)9(11(15)16)12-13-14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyOVEUDXXAZANRGV-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.04
Rot. Bonds5

About 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid

1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid (PubChem CID 82202111) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
PubChem CID82202111
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccco1
InChIInChI=1S/C11H13N3O3/c1-2-3-6-14-10(8-5-4-7-17-8)9(11(15)16)12-13-14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyOVEUDXXAZANRGV-UHFFFAOYSA-N
XLogP2.04
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(furan-2-yl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82211199
5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202306
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232
1-(4-chlorophenyl)-5-(furan-2-yl)triazole-4-carboxylic acid
CID 17015040
5-(furan-2-yl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221240
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid (CID 82202111) is 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1-c1ccco1.
What is the InChIKey of 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid?
The InChIKey is OVEUDXXAZANRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-3-6-14-10(8-5-4-7-17-8)9(11(15)16)12-13-14/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid?
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).