N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

C23H24IN5O2S — CID 126362420

IUPACN-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESC=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C23H24IN5O2S/c1-4-10-29-20(13-25-22(31)17-7-5-6-15(2)11-17)27-28-23(29)32-14-21(30)26-19-9-8-18(24)12-16(19)3/h4-9,11-12H,1,10,13-14H2,2-3H3,(H,25,31)(H,26,30)
InChIKeyHRICYAMQHXOOLT-UHFFFAOYSA-N
MW561.45 g/mol
LogP4.35
Rot. Bonds9

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

N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 126362420) has the molecular formula C23H24IN5O2S and a molecular weight of 561.45 g/mol. Its IUPAC name is N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID126362420
Molecular FormulaC23H24IN5O2S
Molecular Weight561.45 g/mol
Exact Mass561.07
IUPAC NameN-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESC=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C23H24IN5O2S/c1-4-10-29-20(13-25-22(31)17-7-5-6-15(2)11-17)27-28-23(29)32-14-21(30)26-19-9-8-18(24)12-16(19)3/h4-9,11-12H,1,10,13-14H2,2-3H3,(H,25,31)(H,26,30)
InChIKeyHRICYAMQHXOOLT-UHFFFAOYSA-N
XLogP4.35
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126358454
N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126357379
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348017
2-fluoro-N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360754
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348156
methyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126355867
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
N-[[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1294974
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126365806
3-methyl-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126362321
3-methyl-N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1297321

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 126362420) is N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is HRICYAMQHXOOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN5O2S/c1-4-10-29-20(13-25-22(31)17-7-5-6-15(2)11-17)27-28-23(29)32-14-21(30)26-19-9-8-18(24)12-16(19)3/h4-9,11-12H,1,10,13-14H2,2-3H3,(H,25,31)(H,26,30).
What are the key properties of N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 561.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 126362420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).