1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H15F2N3OS — CID 7556330

IUPAC1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C18H15F2N3OS/c1-11-5-3-4-6-13(11)17-21-22-18(23(17)2)25-10-16(24)12-7-8-14(19)15(20)9-12/h3-9H,10H2,1-2H3
InChIKeyBVGVYSACXSDFDM-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.04
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7556330) has the molecular formula C18H15F2N3OS and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7556330
Molecular FormulaC18H15F2N3OS
Molecular Weight359.40 g/mol
Exact Mass359.09
IUPAC Name1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C18H15F2N3OS/c1-11-5-3-4-6-13(11)17-21-22-18(23(17)2)25-10-16(24)12-7-8-14(19)15(20)9-12/h3-9H,10H2,1-2H3
InChIKeyBVGVYSACXSDFDM-UHFFFAOYSA-N
XLogP4.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-difluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2099726
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7814757
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 9456238
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7434298
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39351092
N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7556330) is 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-c1nnc(SCC(=O)c2ccc(F)c(F)c2)n1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BVGVYSACXSDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3OS/c1-11-5-3-4-6-13(11)17-21-22-18(23(17)2)25-10-16(24)12-7-8-14(19)15(20)9-12/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 359.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7556330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).