N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26ClN5OS — CID 995769

IUPACN-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C22H26ClN5OS/c1-5-28-20(12-24-19-9-6-14(2)10-16(19)4)26-27-22(28)30-13-21(29)25-17-8-7-15(3)18(23)11-17/h6-11,24H,5,12-13H2,1-4H3,(H,25,29)
InChIKeyMBARFYJDABALTC-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.22
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 995769) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID995769
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C22H26ClN5OS/c1-5-28-20(12-24-19-9-6-14(2)10-16(19)4)26-27-22(28)30-13-21(29)25-17-8-7-15(3)18(23)11-17/h6-11,24H,5,12-13H2,1-4H3,(H,25,29)
InChIKeyMBARFYJDABALTC-UHFFFAOYSA-N
XLogP5.22
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126355393
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407494
methyl 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865779
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4528319
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 995311
(E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 126357162
N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140154
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21371413
N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126155399
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6501061

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 995769) is N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MBARFYJDABALTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-5-28-20(12-24-19-9-6-14(2)10-16(19)4)26-27-22(28)30-13-21(29)25-17-8-7-15(3)18(23)11-17/h6-11,24H,5,12-13H2,1-4H3,(H,25,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.00 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 995769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).