1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride

C16H13Cl4N3O — CID 12782961

IUPAC1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
SMILESCl.OC(Cn1cncn1)(c1cccc(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3N3O.ClH/c17-12-3-1-2-11(6-12)16(23,8-22-10-20-9-21-22)14-5-4-13(18)7-15(14)19;/h1-7,9-10,23H,8H2;1H
InChIKeyFXQGOCFKCMJBIN-UHFFFAOYSA-N
MW405.11 g/mol
LogP4.60
Rot. Bonds4

About 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride

1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride (PubChem CID 12782961) has the molecular formula C16H13Cl4N3O and a molecular weight of 405.11 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
PubChem CID12782961
Molecular FormulaC16H13Cl4N3O
Molecular Weight405.11 g/mol
Exact Mass402.98
IUPAC Name1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
SMILESCl.OC(Cn1cncn1)(c1cccc(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3N3O.ClH/c17-12-3-1-2-11(6-12)16(23,8-22-10-20-9-21-22)14-5-4-13(18)7-15(14)19;/h1-7,9-10,23H,8H2;1H
InChIKeyFXQGOCFKCMJBIN-UHFFFAOYSA-N
XLogP4.60
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.11
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
1-(2-chlorophenyl)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782950
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 14706518
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride?
The IUPAC name of 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride (CID 12782961) is 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride?
The canonical SMILES for 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride is Cl.OC(Cn1cncn1)(c1cccc(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride?
The InChIKey is FXQGOCFKCMJBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O.ClH/c17-12-3-1-2-11(6-12)16(23,8-22-10-20-9-21-22)14-5-4-13(18)7-15(14)19;/h1-7,9-10,23H,8H2;1H.
What are the key properties of 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride?
1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride has a molecular weight of 405.11 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride is sourced from PubChem (CID 12782961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).