4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid

C16H17F2N3O2 — CID 167970949

IUPAC4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(C3CCC(F)(F)CC3)nn2)cc1
InChIInChI=1S/C16H17F2N3O2/c17-16(18)7-5-12(6-8-16)14-10-21(20-19-14)9-11-1-3-13(4-2-11)15(22)23/h1-4,10,12H,5-9H2,(H,22,23)
InChIKeyYGINSEGTWXRDQC-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.32
Rot. Bonds4

About 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid

4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid (PubChem CID 167970949) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid
PubChem CID167970949
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(C3CCC(F)(F)CC3)nn2)cc1
InChIInChI=1S/C16H17F2N3O2/c17-16(18)7-5-12(6-8-16)14-10-21(20-19-14)9-11-1-3-13(4-2-11)15(22)23/h1-4,10,12H,5-9H2,(H,22,23)
InChIKeyYGINSEGTWXRDQC-UHFFFAOYSA-N
XLogP3.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439
3-[4-(2-Amino-2-oxoethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585459
3-(4-Carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585624
9-[1-[(4-Benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
CID 24789333
(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
4-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211926
3-[4-(4-Hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585365
US10752596, Example 24
CID 138532224
US10752596, Example 36
CID 138532406
US10752596, Example 13
CID 138653960
(2R,4aR,5S,8aR)-2-[2-(4-benzyltriazol-1-yl)ethyl]-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145953591

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid (CID 167970949) is 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(C3CCC(F)(F)CC3)nn2)cc1.
What is the InChIKey of 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid?
The InChIKey is YGINSEGTWXRDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c17-16(18)7-5-12(6-8-16)14-10-21(20-19-14)9-11-1-3-13(4-2-11)15(22)23/h1-4,10,12H,5-9H2,(H,22,23).
What are the key properties of 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid?
4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid has a molecular weight of 321.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,4-difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 167970949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).