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

C20H20FN5O2S — CID 2979120

IUPACN-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C20H20FN5O2S/c1-13(22-19(28)14-8-10-15(21)11-9-14)18-24-25-20(26(18)2)29-12-17(27)23-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyFQVSMTWLKCSPBX-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.18
Rot. Bonds7

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

N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide (PubChem CID 2979120) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
PubChem CID2979120
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C20H20FN5O2S/c1-13(22-19(28)14-8-10-15(21)11-9-14)18-24-25-20(26(18)2)29-12-17(27)23-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyFQVSMTWLKCSPBX-UHFFFAOYSA-N
XLogP3.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126146100
4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126150473
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124548895
N-[(1S)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126138263
4-chloro-N-[1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2965868
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126145889
N-[(1S)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126141013
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
N-[(1S)-1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126134536
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144922
3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide (CID 2979120) is N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide is CC(NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccccc2)n1C.
What is the InChIKey of N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
The InChIKey is FQVSMTWLKCSPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-13(22-19(28)14-8-10-15(21)11-9-14)18-24-25-20(26(18)2)29-12-17(27)23-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide has a molecular weight of 413.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 2979120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).