2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone

C25H19Cl2F2N3OS — CID 2424534

IUPAC2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESCC(C)c1ccccc1-n1c(SCC(=O)c2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2F2N3OS/c1-14(2)17-5-3-4-6-22(17)32-24(18-9-8-16(26)12-19(18)27)30-31-25(32)34-13-23(33)15-7-10-20(28)21(29)11-15/h3-12,14H,13H2,1-2H3
InChIKeyHYEJAEDKXKGJAH-UHFFFAOYSA-N
MW518.42 g/mol
LogP7.62
Rot. Bonds7

About 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone

2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone (PubChem CID 2424534) has the molecular formula C25H19Cl2F2N3OS and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
PubChem CID2424534
Molecular FormulaC25H19Cl2F2N3OS
Molecular Weight518.42 g/mol
Exact Mass517.06
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESCC(C)c1ccccc1-n1c(SCC(=O)c2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2F2N3OS/c1-14(2)17-5-3-4-6-22(17)32-24(18-9-8-16(26)12-19(18)27)30-31-25(32)34-13-23(33)15-7-10-20(28)21(29)11-15/h3-12,14H,13H2,1-2H3
InChIKeyHYEJAEDKXKGJAH-UHFFFAOYSA-N
XLogP7.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2365013
2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23993605
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2448554
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23990141
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
1-(3,4-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526505
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2099726
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16504143
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone (CID 2424534) is 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone is CC(C)c1ccccc1-n1c(SCC(=O)c2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The InChIKey is HYEJAEDKXKGJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F2N3OS/c1-14(2)17-5-3-4-6-22(17)32-24(18-9-8-16(26)12-19(18)27)30-31-25(32)34-13-23(33)15-7-10-20(28)21(29)11-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone has a molecular weight of 518.42 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 2424534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).