3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C22H22ClN5O2S — CID 4563134

IUPAC3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)C=Cc3ccccc3Cl)n2C)c1
InChIInChI=1S/C22H22ClN5O2S/c1-15-6-5-8-17(12-15)25-21(30)14-31-22-27-26-19(28(22)2)13-24-20(29)11-10-16-7-3-4-9-18(16)23/h3-12H,13-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyCYUAFKVPGDHEJW-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.84
Rot. Bonds8

About 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 4563134) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID4563134
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)C=Cc3ccccc3Cl)n2C)c1
InChIInChI=1S/C22H22ClN5O2S/c1-15-6-5-8-17(12-15)25-21(30)14-31-22-27-26-19(28(22)2)13-24-20(29)11-10-16-7-3-4-9-18(16)23/h3-12H,13-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyCYUAFKVPGDHEJW-UHFFFAOYSA-N
XLogP3.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6150927
(E)-3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126360170
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126346776
3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 4315986
3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3950060
(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
(E)-3-(2-chlorophenyl)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6311037
3-(2-chlorophenyl)-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 5124978
(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126359724
2-chloro-N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126340463
(E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126368618
N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3969997

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 4563134) is 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)C=Cc3ccccc3Cl)n2C)c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The InChIKey is CYUAFKVPGDHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-15-6-5-8-17(12-15)25-21(30)14-31-22-27-26-19(28(22)2)13-24-20(29)11-10-16-7-3-4-9-18(16)23/h3-12H,13-14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 455.97 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 4563134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).