5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C42H42Cl3FN6O2S2 — CID 70489851

IUPAC5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(=O)CC(C)(n1cncn1)C(C)(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1.CC(C)(C)C(=O)C(C(Sc1ccc(Cl)cc1)c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C21H21Cl2N3OS.C21H21ClFN3OS/c1-15(27)12-20(2,26-14-24-13-25-26)21(3,16-4-6-17(22)7-5-16)28-19-10-8-18(23)9-11-19;1-21(2,3)20(27)18(26-13-24-12-25-26)19(14-4-8-16(23)9-5-14)28-17-10-6-15(22)7-11-17/h4-11,13-14H,12H2,1-3H3;4-13,18-19H,1-3H3
InChIKeyYMSYWDCVVXYIJN-UHFFFAOYSA-N
MW852.33 g/mol
LogP11.75
Rot. Bonds13

About 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 70489851) has the molecular formula C42H42Cl3FN6O2S2 and a molecular weight of 852.33 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID70489851
Molecular FormulaC42H42Cl3FN6O2S2
Molecular Weight852.33 g/mol
Exact Mass850.19
IUPAC Name5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(=O)CC(C)(n1cncn1)C(C)(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1.CC(C)(C)C(=O)C(C(Sc1ccc(Cl)cc1)c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C21H21Cl2N3OS.C21H21ClFN3OS/c1-15(27)12-20(2,26-14-24-13-25-26)21(3,16-4-6-17(22)7-5-16)28-19-10-8-18(23)9-11-19;1-21(2,3)20(27)18(26-13-24-12-25-26)19(14-4-8-16(23)9-5-14)28-17-10-6-15(22)7-11-17/h4-11,13-14H,12H2,1-3H3;4-13,18-19H,1-3H3
InChIKeyYMSYWDCVVXYIJN-UHFFFAOYSA-N
XLogP11.75
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.33
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 70489851) is 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC(=O)CC(C)(n1cncn1)C(C)(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1.CC(C)(C)C(=O)C(C(Sc1ccc(Cl)cc1)c1ccc(F)cc1)n1cncn1.
What is the InChIKey of 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is YMSYWDCVVXYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS.C21H21ClFN3OS/c1-15(27)12-20(2,26-14-24-13-25-26)21(3,16-4-6-17(22)7-5-16)28-19-10-8-18(23)9-11-19;1-21(2,3)20(27)18(26-13-24-12-25-26)19(14-4-8-16(23)9-5-14)28-17-10-6-15(22)7-11-17/h4-11,13-14H,12H2,1-3H3;4-13,18-19H,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 852.33 g/mol, XLogP of 11.75, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 70489851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).