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

C20H19ClFN5O2S — CID 3878511

IUPACN-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)n2C)cc1Cl
InChIInChI=1S/C20H19ClFN5O2S/c1-12-3-8-15(9-16(12)21)24-18(28)11-30-20-26-25-17(27(20)2)10-23-19(29)13-4-6-14(22)7-5-13/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyNSYGJFVGUUJONM-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.58
Rot. Bonds7

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

N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide (PubChem CID 3878511) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
PubChem CID3878511
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC NameN-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)n2C)cc1Cl
InChIInChI=1S/C20H19ClFN5O2S/c1-12-3-8-15(9-16(12)21)24-18(28)11-30-20-26-25-17(27(20)2)10-23-19(29)13-4-6-14(22)7-5-13/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyNSYGJFVGUUJONM-UHFFFAOYSA-N
XLogP3.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3,4-dichloro-N-[[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347910
4-fluoro-N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4000389
N-(3-chloro-4-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365147
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126355393
N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5218187
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126339509
4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2213756
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
2,4-dichloro-N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1289966
4-methyl-N-[[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2212664
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339682

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide (CID 3878511) is N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide is Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)n2C)cc1Cl.
What is the InChIKey of N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
The InChIKey is NSYGJFVGUUJONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-12-3-8-15(9-16(12)21)24-18(28)11-30-20-26-25-17(27(20)2)10-23-19(29)13-4-6-14(22)7-5-13/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide?
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide has a molecular weight of 447.92 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 3878511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).