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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Related Compounds

4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
3-(4-Carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585624
4-(5-phenyltriazol-1-yl)benzoic Acid
CID 7996463
9-[1-[(4-Benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
CID 24789333
[4-[[4-(3-Hydroxypropyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793536
[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902710
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-phenyltriazol-1-yl)ethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145972482
Methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
US10752596, Example 26
CID 138532477
(1-Benzyltriazol-4-yl)methyl benzoate
CID 16745949
[1-[(3R,4R,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902608
4-[6-(1-Methylpyrazol-4-yl)pyrazin-2-yl]benzoic acid
CID 118723884

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).