2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid

C22H25FN4O2 — CID 18700792

IUPAC2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCC(F)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cn2)n(CCC)n1
InChIInChI=1S/C22H25FN4O2/c1-3-7-19(23)21-25-20(27(26-21)12-4-2)13-16-11-10-15(14-24-16)17-8-5-6-9-18(17)22(28)29/h5-6,8-11,14,19H,3-4,7,12-13H2,1-2H3,(H,28,29)
InChIKeyIBWVKNBSQLFLMQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.85
Rot. Bonds9

About 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid

2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid (PubChem CID 18700792) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
PubChem CID18700792
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCC(F)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cn2)n(CCC)n1
InChIInChI=1S/C22H25FN4O2/c1-3-7-19(23)21-25-20(27(26-21)12-4-2)13-16-11-10-15(14-24-16)17-8-5-6-9-18(17)22(28)29/h5-6,8-11,14,19H,3-4,7,12-13H2,1-2H3,(H,28,29)
InChIKeyIBWVKNBSQLFLMQ-UHFFFAOYSA-N
XLogP4.85
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid (CID 18700792) is 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid is CCCC(F)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cn2)n(CCC)n1.
What is the InChIKey of 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
The InChIKey is IBWVKNBSQLFLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-3-7-19(23)21-25-20(27(26-21)12-4-2)13-16-11-10-15(14-24-16)17-8-5-6-9-18(17)22(28)29/h5-6,8-11,14,19H,3-4,7,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid?
2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-(1-fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18700792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).