2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid

C20H21N3O2 — CID 14987329

IUPAC2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)nn1
InChIInChI=1S/C20H21N3O2/c1-2-3-6-17-14-23(22-21-17)13-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20(24)25/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,25)
InChIKeyDXVSDSDGRDSESF-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.03
Rot. Bonds7

About 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 14987329) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID14987329
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)nn1
InChIInChI=1S/C20H21N3O2/c1-2-3-6-17-14-23(22-21-17)13-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20(24)25/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,25)
InChIKeyDXVSDSDGRDSESF-UHFFFAOYSA-N
XLogP4.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid (CID 14987329) is 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)nn1.
What is the InChIKey of 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is DXVSDSDGRDSESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-3-6-17-14-23(22-21-17)13-15-9-11-16(12-10-15)18-7-4-5-8-19(18)20(24)25/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,25).
What are the key properties of 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 335.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 14987329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).