3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C26H28ClF2N3OS — CID 18363300

IUPAC3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(SC1CCC(/C=C/c2ccc(Cl)cc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H28ClF2N3OS/c1-18(26(33,15-32-17-30-16-31-32)24-13-10-22(28)14-25(24)29)34-23-11-6-20(7-12-23)3-2-19-4-8-21(27)9-5-19/h2-5,8-10,13-14,16-18,20,23,33H,6-7,11-12,15H2,1H3/b3-2+
InChIKeyDVZMPVNZCVJSIS-NSCUHMNNSA-N
MW504.05 g/mol
LogP6.49
Rot. Bonds8

About 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 18363300) has the molecular formula C26H28ClF2N3OS and a molecular weight of 504.05 g/mol. Its IUPAC name is 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID18363300
Molecular FormulaC26H28ClF2N3OS
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Name3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(SC1CCC(/C=C/c2ccc(Cl)cc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H28ClF2N3OS/c1-18(26(33,15-32-17-30-16-31-32)24-13-10-22(28)14-25(24)29)34-23-11-6-20(7-12-23)3-2-19-4-8-21(27)9-5-19/h2-5,8-10,13-14,16-18,20,23,33H,6-7,11-12,15H2,1H3/b3-2+
InChIKeyDVZMPVNZCVJSIS-NSCUHMNNSA-N
XLogP6.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20692898
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10792398
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10768273
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54397378
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 10579006
3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139781552
(3R)-3-[[2-[4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 91080501
(3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59972509
(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59970570
(E)-1-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylazetidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 18363275
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 6481116
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(1E,3E)-4-[4-(trifluoromethylsulfinyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363281

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 18363300) is 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(SC1CCC(/C=C/c2ccc(Cl)cc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DVZMPVNZCVJSIS-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H28ClF2N3OS/c1-18(26(33,15-32-17-30-16-31-32)24-13-10-22(28)14-25(24)29)34-23-11-6-20(7-12-23)3-2-19-4-8-21(27)9-5-19/h2-5,8-10,13-14,16-18,20,23,33H,6-7,11-12,15H2,1H3/b3-2+.
What are the key properties of 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 504.05 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 18363300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).