1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol

C21H23ClFN3O2 — CID 66704139

IUPAC1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C(C)O
InChIInChI=1S/C21H23ClFN3O2/c1-12(2)20-19(11-28-15-8-9-16(14(4)27)13(3)10-15)26(25-24-20)21-17(22)6-5-7-18(21)23/h5-10,12,14,27H,11H2,1-4H3
InChIKeyCWJRXPQCOQFJKZ-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.12
Rot. Bonds6

About 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol

1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol (PubChem CID 66704139) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
PubChem CID66704139
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C(C)O
InChIInChI=1S/C21H23ClFN3O2/c1-12(2)20-19(11-28-15-8-9-16(14(4)27)13(3)10-15)26(25-24-20)21-17(22)6-5-7-18(21)23/h5-10,12,14,27H,11H2,1-4H3
InChIKeyCWJRXPQCOQFJKZ-UHFFFAOYSA-N
XLogP5.12
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol with MolForge

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Related Compounds

1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone
CID 66704259
[2-Chloro-3-(2-chloro-6-fluorophenyl)-5-methylimidazol-4-yl]-(4-methoxy-2-methylphenyl)methanol
CID 66835481
3-[1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid
CID 68529984
4-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530253
3-[(E)-2-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 68535017
3-[2-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 68535018
1-(2,6-Dichlorophenyl)-5-[(3-methylphenoxy)methyl]-4-(trifluoromethyl)triazole
CID 141189697
1-(2-Chloro-6-fluorophenyl)-5-[(3-methylphenoxy)methyl]-4-propan-2-yltriazole
CID 141189702
[1-(2-Fluorophenyl)-5-[(4-methylphenoxy)methyl]triazol-4-yl]methanol
CID 94937246
[1-(4-Fluorophenyl)-5-[(4-methylphenoxy)methyl]triazol-4-yl]methanol
CID 94937460
[1-(3-Fluorophenyl)-5-[(4-methylphenoxy)methyl]triazol-4-yl]methanol
CID 94937633
1-{4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-ethanol
CID 66704171

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
The IUPAC name of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol (CID 66704139) is 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol.
What is the SMILES notation for 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
The canonical SMILES for 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol is Cc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1C(C)O.
What is the InChIKey of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
The InChIKey is CWJRXPQCOQFJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-12(2)20-19(11-28-15-8-9-16(14(4)27)13(3)10-15)26(25-24-20)21-17(22)6-5-7-18(21)23/h5-10,12,14,27H,11H2,1-4H3.
What are the key properties of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol has a molecular weight of 403.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol is sourced from PubChem (CID 66704139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).