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

C18H17N3O3 — CID 166385430

IUPAC2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(O)c1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)nn1
InChIInChI=1S/C18H17N3O3/c1-12(22)17-11-21(20-19-17)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18(23)24/h2-9,11-12,22H,10H2,1H3,(H,23,24)
InChIKeyHHIOUFKBVVDYGD-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.74
Rot. Bonds5

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

2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 166385430) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID166385430
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(O)c1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)nn1
InChIInChI=1S/C18H17N3O3/c1-12(22)17-11-21(20-19-17)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18(23)24/h2-9,11-12,22H,10H2,1H3,(H,23,24)
InChIKeyHHIOUFKBVVDYGD-UHFFFAOYSA-N
XLogP2.74
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385432
1-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]ethanol
CID 81444577
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536
[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-(2-phenylphenyl)methanone
CID 97342668
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
CID 175127031
2-[4-[[3-butanoyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741404
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741568
1-[1-(quinolin-6-ylmethyl)triazol-4-yl]ethanol
CID 81444006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid (CID 166385430) is 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid is CC(O)c1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)nn1.
What is the InChIKey of 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HHIOUFKBVVDYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12(22)17-11-21(20-19-17)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18(23)24/h2-9,11-12,22H,10H2,1H3,(H,23,24).
What are the key properties of 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 166385430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).