3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol

C27H27F6N3O3S — CID 18363270

IUPAC3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
SMILESCC(C)(SC1COC(/C=C/c2ccc(C(F)(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F6N3O3S/c1-24(2,25(37,15-36-17-34-16-35-36)19-8-10-21(11-9-19)27(31,32)33)40-22-13-38-23(39-14-22)12-5-18-3-6-20(7-4-18)26(28,29)30/h3-12,16-17,22-23,37H,13-15H2,1-2H3/b12-5+
InChIKeyNEKNSPJWTRKJHQ-LFYBBSHMSA-N
MW587.59 g/mol
LogP6.17
Rot. Bonds8

About 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol

3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol (PubChem CID 18363270) has the molecular formula C27H27F6N3O3S and a molecular weight of 587.59 g/mol. Its IUPAC name is 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
PubChem CID18363270
Molecular FormulaC27H27F6N3O3S
Molecular Weight587.59 g/mol
Exact Mass587.17
IUPAC Name3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
SMILESCC(C)(SC1COC(/C=C/c2ccc(C(F)(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F6N3O3S/c1-24(2,25(37,15-36-17-34-16-35-36)19-8-10-21(11-9-19)27(31,32)33)40-22-13-38-23(39-14-22)12-5-18-3-6-20(7-4-18)26(28,29)30/h3-12,16-17,22-23,37H,13-15H2,1-2H3/b12-5+
InChIKeyNEKNSPJWTRKJHQ-LFYBBSHMSA-N
XLogP6.17
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?
The IUPAC name of 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol (CID 18363270) is 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol.
What is the SMILES notation for 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?
The canonical SMILES for 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol is CC(C)(SC1COC(/C=C/c2ccc(C(F)(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?
The InChIKey is NEKNSPJWTRKJHQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H27F6N3O3S/c1-24(2,25(37,15-36-17-34-16-35-36)19-8-10-21(11-9-19)27(31,32)33)40-22-13-38-23(39-14-22)12-5-18-3-6-20(7-4-18)26(28,29)30/h3-12,16-17,22-23,37H,13-15H2,1-2H3/b12-5+.
What are the key properties of 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?
3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol has a molecular weight of 587.59 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 18363270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).