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

C11H17N3O3 — CID 82205221

IUPAC1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C11H17N3O3/c1-2-3-6-14-10(8-5-4-7-17-8)9(11(15)16)12-13-14/h8H,2-7H2,1H3,(H,15,16)
InChIKeyAVFSCSRNAUJNHH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.63
Rot. Bonds5

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

1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid (PubChem CID 82205221) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid
PubChem CID82205221
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C11H17N3O3/c1-2-3-6-14-10(8-5-4-7-17-8)9(11(15)16)12-13-14/h8H,2-7H2,1H3,(H,15,16)
InChIKeyAVFSCSRNAUJNHH-UHFFFAOYSA-N
XLogP1.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82208161
5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 82210994
[1-butyl-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82205498
5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206155
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
CID 83161633
1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642707
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
CID 82205617
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
CID 62055419

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid (CID 82205221) is 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1C1CCCO1.
What is the InChIKey of 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid?
The InChIKey is AVFSCSRNAUJNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-3-6-14-10(8-5-4-7-17-8)9(11(15)16)12-13-14/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid?
1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82205221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).