2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol

C16H21F2N3O3S — CID 18363338

IUPAC2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
SMILESCC(C)(SC(CO)CO)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O3S/c1-15(2,25-12(6-22)7-23)16(24,8-21-10-19-9-20-21)13-4-3-11(17)5-14(13)18/h3-5,9-10,12,22-24H,6-8H2,1-2H3
InChIKeyANWXUUDLYVWFIX-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.31
Rot. Bonds8

About 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol

2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol (PubChem CID 18363338) has the molecular formula C16H21F2N3O3S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
PubChem CID18363338
Molecular FormulaC16H21F2N3O3S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
SMILESCC(C)(SC(CO)CO)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O3S/c1-15(2,25-12(6-22)7-23)16(24,8-21-10-19-9-20-21)13-4-3-11(17)5-14(13)18/h3-5,9-10,12,22-24H,6-8H2,1-2H3
InChIKeyANWXUUDLYVWFIX-UHFFFAOYSA-N
XLogP1.31
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Flutriafol
CID 91727
Simeconazole
CID 10085783
Genaconazole
CID 452261
alpha-(2,4-Difluorophenyl)-1H-1,2,4-triazole-1-ethanol
CID 6426669
Sch 42426
CID 456601
2-(2-Fluorophenyl)-1-(1,2,4-triazol-1-yl)heptan-2-ol
CID 13730143
2-(2-Fluorophenyl)-1-(1,2,4-triazol-1-yl)octan-2-ol
CID 13730162
2-(2,4-Difluorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 13823381
2-(2,4-Difluorophenyl)-1-(octylamino)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145960777
2-(2,4-Difluorophenyl)-1-(6-pentoxyhexylamino)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145962445
2-(2,4-Difluorophenyl)-1-(1,2,4-triazol-1-yl)octan-2-ol
CID 145980130
2-(2,4-Difluorophenyl)-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 145980772

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol (CID 18363338) is 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol is CC(C)(SC(CO)CO)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The InChIKey is ANWXUUDLYVWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3S/c1-15(2,25-12(6-22)7-23)16(24,8-21-10-19-9-20-21)13-4-3-11(17)5-14(13)18/h3-5,9-10,12,22-24H,6-8H2,1-2H3.
What are the key properties of 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol has a molecular weight of 373.43 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol is sourced from PubChem (CID 18363338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).