4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H22ClN5O3S — CID 126369593

IUPAC4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C22H22ClN5O3S/c1-3-11-28-19(13-24-21(30)15-7-9-16(23)10-8-15)26-27-22(28)32-14-20(29)25-17-5-4-6-18(12-17)31-2/h3-10,12H,1,11,13-14H2,2H3,(H,24,30)(H,25,29)
InChIKeyMYBCCGFFOPXYMD-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.79
Rot. Bonds10

About 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126369593) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126369593
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C22H22ClN5O3S/c1-3-11-28-19(13-24-21(30)15-7-9-16(23)10-8-15)26-27-22(28)32-14-20(29)25-17-5-4-6-18(12-17)31-2/h3-10,12H,1,11,13-14H2,2H3,(H,24,30)(H,25,29)
InChIKeyMYBCCGFFOPXYMD-UHFFFAOYSA-N
XLogP3.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3891187
N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126366276
4-chloro-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126359976
3,4-dimethoxy-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5105446
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126348874
methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126355812
4-methoxy-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356370
4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3532273
2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379490
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17302692
3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 21379250
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
CID 126364225

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126369593) is 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1.
What is the InChIKey of 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is MYBCCGFFOPXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-3-11-28-19(13-24-21(30)15-7-9-16(23)10-8-15)26-27-22(28)32-14-20(29)25-17-5-4-6-18(12-17)31-2/h3-10,12H,1,11,13-14H2,2H3,(H,24,30)(H,25,29).
What are the key properties of 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 471.97 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126369593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).