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

C22H25Cl2N3O2 — CID 66704176

IUPAC2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)O
InChIInChI=1S/C22H25Cl2N3O2/c1-13(2)20-19(27(26-25-20)21-17(23)7-6-8-18(21)24)12-29-15-9-10-16(14(3)11-15)22(4,5)28/h6-11,13,28H,12H2,1-5H3
InChIKeyNSOJWZLXHCUKPB-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.81
Rot. Bonds6

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

2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol (PubChem CID 66704176) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol
PubChem CID66704176
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)O
InChIInChI=1S/C22H25Cl2N3O2/c1-13(2)20-19(27(26-25-20)21-17(23)7-6-8-18(21)24)12-29-15-9-10-16(14(3)11-15)22(4,5)28/h6-11,13,28H,12H2,1-5H3
InChIKeyNSOJWZLXHCUKPB-UHFFFAOYSA-N
XLogP5.81
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol?
The IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol (CID 66704176) is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol is Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1C(C)(C)O.
What is the InChIKey of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol?
The InChIKey is NSOJWZLXHCUKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-13(2)20-19(27(26-25-20)21-17(23)7-6-8-18(21)24)12-29-15-9-10-16(14(3)11-15)22(4,5)28/h6-11,13,28H,12H2,1-5H3.
What are the key properties of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol?
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol has a molecular weight of 434.37 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]propan-2-ol is sourced from PubChem (CID 66704176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).