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

C21H23Cl2N3O2 — CID 66704171

IUPAC1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1C(C)O
InChIInChI=1S/C21H23Cl2N3O2/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
InChIKeyJRFRVSGWNMCLCN-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.64
Rot. Bonds6

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

1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol (PubChem CID 66704171) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
PubChem CID66704171
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1C(C)O
InChIInChI=1S/C21H23Cl2N3O2/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
InChIKeyJRFRVSGWNMCLCN-UHFFFAOYSA-N
XLogP5.64
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
CID 66704314
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
CID 66704243
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862820
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
CID 68530192
2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 68536383
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 68535036
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
CID 67529131
5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
CID 67527777
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
CID 67528330
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
CID 67529062
3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate
CID 141265740

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
The IUPAC name of 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol (CID 66704171) is 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol.
What is the SMILES notation for 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
The canonical SMILES for 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol is Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1C(C)O.
What is the InChIKey of 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
The InChIKey is JRFRVSGWNMCLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/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-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol?
1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol has a molecular weight of 420.34 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol is sourced from PubChem (CID 66704171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).