4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H21ClFN5O2S — CID 126361971

IUPAC4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-3-28-19(13(2)24-20(30)14-8-10-15(22)11-9-14)26-27-21(28)31-12-18(29)25-17-7-5-4-6-16(17)23/h4-11,13H,3,12H2,1-2H3,(H,24,30)(H,25,29)/t13-/m1/s1
InChIKeyHCXKOVXOCXDHDH-CYBMUJFWSA-N
MW461.95 g/mol
LogP4.31
Rot. Bonds8

About 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126361971) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126361971
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC Name4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-3-28-19(13(2)24-20(30)14-8-10-15(22)11-9-14)26-27-21(28)31-12-18(29)25-17-7-5-4-6-16(17)23/h4-11,13H,3,12H2,1-2H3,(H,24,30)(H,25,29)/t13-/m1/s1
InChIKeyHCXKOVXOCXDHDH-CYBMUJFWSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361283
N-[(1S)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136437
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136445
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363844
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363842
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157415
4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5107083
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3971533
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126349220
methyl 4-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363240
N-[(1S)-1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126133699

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126361971) is 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is HCXKOVXOCXDHDH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S/c1-3-28-19(13(2)24-20(30)14-8-10-15(22)11-9-14)26-27-21(28)31-12-18(29)25-17-7-5-4-6-16(17)23/h4-11,13H,3,12H2,1-2H3,(H,24,30)(H,25,29)/t13-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 461.95 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126361971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).