N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide

C21H20BrClN4O2S — CID 126360631

IUPACN-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H20BrClN4O2S/c1-3-27-19(13(2)24-20(29)16-6-4-5-7-17(16)23)25-26-21(27)30-12-18(28)14-8-10-15(22)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,24,29)/t13-/m1/s1
InChIKeyCAPRMMRCEFIXJO-CYBMUJFWSA-N
MW507.84 g/mol
LogP5.18
Rot. Bonds8

About N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide

N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide (PubChem CID 126360631) has the molecular formula C21H20BrClN4O2S and a molecular weight of 507.84 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
PubChem CID126360631
Molecular FormulaC21H20BrClN4O2S
Molecular Weight507.84 g/mol
Exact Mass506.02
IUPAC NameN-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H20BrClN4O2S/c1-3-27-19(13(2)24-20(29)16-6-4-5-7-17(16)23)25-26-21(27)30-12-18(28)14-8-10-15(22)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,24,29)/t13-/m1/s1
InChIKeyCAPRMMRCEFIXJO-CYBMUJFWSA-N
XLogP5.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3990152
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 2220049
N-[(1S)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2215182
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126366025
2-bromo-N-[(1S)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1262527
1-(4-bromophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884578
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126348888
2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371580
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4666426
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126349220
N-[(1S)-1-[4-ethyl-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 39819164
4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019809

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide (CID 126360631) is N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide is CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
The InChIKey is CAPRMMRCEFIXJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20BrClN4O2S/c1-3-27-19(13(2)24-20(29)16-6-4-5-7-17(16)23)25-26-21(27)30-12-18(28)14-8-10-15(22)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,24,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide has a molecular weight of 507.84 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 126360631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).