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

C21H20BrFN4O2S — CID 2220049

IUPACN-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F
InChIInChI=1S/C21H20BrFN4O2S/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
InChIKeySHIALOALVAXIOD-CYBMUJFWSA-N
MW491.39 g/mol
LogP4.67
Rot. Bonds8

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

N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 2220049) has the molecular formula C21H20BrFN4O2S and a molecular weight of 491.39 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-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID2220049
Molecular FormulaC21H20BrFN4O2S
Molecular Weight491.39 g/mol
Exact Mass490.05
IUPAC NameN-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F
InChIInChI=1S/C21H20BrFN4O2S/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
InChIKeySHIALOALVAXIOD-CYBMUJFWSA-N
XLogP4.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126360631
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126366025
N-[(1S)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2215182
2-bromo-N-[(1S)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1262527
2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3990152
N-[(1S)-1-[4-ethyl-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 39819164
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221
N-[(1R)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 124549354
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
N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 2983617
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-fluorobenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 2220049) is N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
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-fluorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F.
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-fluorobenzamide?
The InChIKey is SHIALOALVAXIOD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20BrFN4O2S/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-fluorobenzamide?
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 491.39 g/mol, XLogP of 4.67, 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-fluorobenzamide is sourced from PubChem (CID 2220049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).