N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C22H24ClN5O2S — CID 2234105

IUPACN-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1
InChIInChI=1S/C22H24ClN5O2S/c1-14-5-4-6-16(11-14)25-21(30)13-31-22-27-26-19(28(22)3)9-10-20(29)24-17-8-7-15(2)18(23)12-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyAEIVLCUMXSCEKD-UHFFFAOYSA-N
MW457.99 g/mol
LogP4.39
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 2234105) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID2234105
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1
InChIInChI=1S/C22H24ClN5O2S/c1-14-5-4-6-16(11-14)25-21(30)13-31-22-27-26-19(28(22)3)9-10-20(29)24-17-8-7-15(2)18(23)12-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyAEIVLCUMXSCEKD-UHFFFAOYSA-N
XLogP4.39
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521891
N-(4-methoxyphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4203727
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4314897
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
3-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3948856
N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3969997
3-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 5009762
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1441430
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2223236
3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3917837

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 2234105) is N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is Cc1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is AEIVLCUMXSCEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-14-5-4-6-16(11-14)25-21(30)13-31-22-27-26-19(28(22)3)9-10-20(29)24-17-8-7-15(2)18(23)12-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 457.99 g/mol, XLogP of 4.39, 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)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 2234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).