3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H18ClF2N3O2 — CID 10982104

IUPAC3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(OCc1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H18ClF2N3O2/c1-13(27-9-14-2-4-15(20)5-3-14)19(26,10-25-12-23-11-24-25)17-7-6-16(21)8-18(17)22/h2-8,11-13,26H,9-10H2,1H3
InChIKeyVVIGJQSEYZIMGY-UHFFFAOYSA-N
MW393.82 g/mol
LogP3.70
Rot. Bonds7

About 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 10982104) has the molecular formula C19H18ClF2N3O2 and a molecular weight of 393.82 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID10982104
Molecular FormulaC19H18ClF2N3O2
Molecular Weight393.82 g/mol
Exact Mass393.11
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(OCc1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H18ClF2N3O2/c1-13(27-9-14-2-4-15(20)5-3-14)19(26,10-25-12-23-11-24-25)17-7-6-16(21)8-18(17)22/h2-8,11-13,26H,9-10H2,1H3
InChIKeyVVIGJQSEYZIMGY-UHFFFAOYSA-N
XLogP3.70
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
(3R)-3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175024974
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2,5-difluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434946
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434937
2-(2,4-difluorophenyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175025315
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(2R,3R)-3-[[4-(4-chlorophenyl)phenyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 178109985
(3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175024289
(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148426
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 10982104) is 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(OCc1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is VVIGJQSEYZIMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2/c1-13(27-9-14-2-4-15(20)5-3-14)19(26,10-25-12-23-11-24-25)17-7-6-16(21)8-18(17)22/h2-8,11-13,26H,9-10H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 393.82 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 10982104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).