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

C19H17Cl2N3O3S2 — CID 23407069

IUPAC1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)n2C)cc1
InChIInChI=1S/C19H17Cl2N3O3S2/c1-12-3-6-14(7-4-12)29(26,27)11-18-22-23-19(24(18)2)28-10-17(25)15-8-5-13(20)9-16(15)21/h3-9H,10-11H2,1-2H3
InChIKeyFHMQKDCCRQPGAN-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.38
Rot. Bonds7

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

1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 23407069) has the molecular formula C19H17Cl2N3O3S2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID23407069
Molecular FormulaC19H17Cl2N3O3S2
Molecular Weight470.40 g/mol
Exact Mass469.01
IUPAC Name1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)n2C)cc1
InChIInChI=1S/C19H17Cl2N3O3S2/c1-12-3-6-14(7-4-12)29(26,27)11-18-22-23-19(24(18)2)28-10-17(25)15-8-5-13(20)9-16(15)21/h3-9H,10-11H2,1-2H3
InChIKeyFHMQKDCCRQPGAN-UHFFFAOYSA-N
XLogP4.38
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407139
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197
N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407141
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407229
N-(2-ethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407226
2,4-dichloro-N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126361584
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 23406175
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 23406059
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 23407112
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644502
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 23407069) is 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(S(=O)(=O)Cc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)n2C)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FHMQKDCCRQPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S2/c1-12-3-6-14(7-4-12)29(26,27)11-18-22-23-19(24(18)2)28-10-17(25)15-8-5-13(20)9-16(15)21/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 470.40 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 23407069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).