4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol

C13H11Cl3F3N3O — CID 15096584

IUPAC4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(Cn1cncn1)(CC(Cl)(Cl)Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11Cl3F3N3O/c14-12(15,16)5-11(23,6-22-8-20-7-21-22)9-1-3-10(4-2-9)13(17,18)19/h1-4,7-8,23H,5-6H2
InChIKeyDYOYHJSUINXDNI-UHFFFAOYSA-N
MW388.60 g/mol
LogP3.94
Rot. Bonds4

About 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol

4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 15096584) has the molecular formula C13H11Cl3F3N3O and a molecular weight of 388.60 g/mol. Its IUPAC name is 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID15096584
Molecular FormulaC13H11Cl3F3N3O
Molecular Weight388.60 g/mol
Exact Mass386.99
IUPAC Name4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(Cn1cncn1)(CC(Cl)(Cl)Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11Cl3F3N3O/c14-12(15,16)5-11(23,6-22-8-20-7-21-22)9-1-3-10(4-2-9)13(17,18)19/h1-4,7-8,23H,5-6H2
InChIKeyDYOYHJSUINXDNI-UHFFFAOYSA-N
XLogP3.94
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
N-ethylidene-N'-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butyl]amino]methanimidamide
CID 172956588
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70447957
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 10756992
2-phenyl-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 13236903
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90241007

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 15096584) is 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol is OC(Cn1cncn1)(CC(Cl)(Cl)Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is DYOYHJSUINXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3F3N3O/c14-12(15,16)5-11(23,6-22-8-20-7-21-22)9-1-3-10(4-2-9)13(17,18)19/h1-4,7-8,23H,5-6H2.
What are the key properties of 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 388.60 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 15096584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).