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

C21H21ClFN5O2S — CID 3660396

IUPACN-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
SMILESCCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C21H21ClFN5O2S/c1-3-28-18(11-24-20(30)14-4-7-16(23)8-5-14)26-27-21(28)31-12-19(29)25-17-9-6-15(22)10-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyIAOYWEPBLSBKPI-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.06
Rot. Bonds8

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

N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide (PubChem CID 3660396) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
PubChem CID3660396
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC NameN-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
SMILESCCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C21H21ClFN5O2S/c1-3-28-18(11-24-20(30)14-4-7-16(23)8-5-14)26-27-21(28)31-12-19(29)25-17-9-6-15(22)10-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyIAOYWEPBLSBKPI-UHFFFAOYSA-N
XLogP4.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126365806
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
N-[[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3980797
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-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126370013
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5169637
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126355393
2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126364035
N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495379
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166244
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
4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3976393

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide (CID 3660396) is N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide is CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C.
What is the InChIKey of N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
The InChIKey is IAOYWEPBLSBKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S/c1-3-28-18(11-24-20(30)14-4-7-16(23)8-5-14)26-27-21(28)31-12-19(29)25-17-9-6-15(22)10-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide has a molecular weight of 461.95 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 3660396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).