1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

C20H20ClN3O — CID 118528634

IUPAC1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESCc1ccc(-c2ccc(C(O)(Cn3cncn3)C3CC3)c(Cl)c2)cc1
InChIInChI=1S/C20H20ClN3O/c1-14-2-4-15(5-3-14)16-6-9-18(19(21)10-16)20(25,17-7-8-17)11-24-13-22-12-23-24/h2-6,9-10,12-13,17,25H,7-8,11H2,1H3
InChIKeyHNBCTSPLNLHTRV-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.20
Rot. Bonds5

About 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 118528634) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID118528634
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESCc1ccc(-c2ccc(C(O)(Cn3cncn3)C3CC3)c(Cl)c2)cc1
InChIInChI=1S/C20H20ClN3O/c1-14-2-4-15(5-3-14)16-6-9-18(19(21)10-16)20(25,17-7-8-17)11-24-13-22-12-23-24/h2-6,9-10,12-13,17,25H,7-8,11H2,1H3
InChIKeyHNBCTSPLNLHTRV-UHFFFAOYSA-N
XLogP4.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90241007
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol
CID 118560094
1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90242659
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 160590223
(1R)-1-(2,4-dichlorophenyl)-1-[(2R)-thiolan-2-yl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14667252
1-(2,4-dichlorophenyl)-1-(oxolan-2-yl)-2-(1,2,4-triazol-1-yl)ethanol
CID 67832759
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003
1-(cyclohexylmethylamino)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 18957976
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
1-(2-chlorophenyl)-2-cyclopropyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 163284355

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (CID 118528634) is 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is Cc1ccc(-c2ccc(C(O)(Cn3cncn3)C3CC3)c(Cl)c2)cc1.
What is the InChIKey of 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is HNBCTSPLNLHTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-14-2-4-15(5-3-14)16-6-9-18(19(21)10-16)20(25,17-7-8-17)11-24-13-22-12-23-24/h2-6,9-10,12-13,17,25H,7-8,11H2,1H3.
What are the key properties of 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 353.85 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 118528634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).