N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide

C21H19FN6O2S — CID 92645384

IUPACN-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C21H19FN6O2S/c1-3-28-19(15-5-4-6-17(11-15)23-13(2)29)25-27-21(28)31-12-18-24-26-20(30-18)14-7-9-16(22)10-8-14/h4-11H,3,12H2,1-2H3,(H,23,29)
InChIKeyMWDRKVNQKCRNGN-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.40
Rot. Bonds7

About N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide

N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 92645384) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID92645384
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC NameN-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C21H19FN6O2S/c1-3-28-19(15-5-4-6-17(11-15)23-13(2)29)25-27-21(28)31-12-18-24-26-20(30-18)14-7-9-16(22)10-8-14/h4-11H,3,12H2,1-2H3,(H,23,29)
InChIKeyMWDRKVNQKCRNGN-UHFFFAOYSA-N
XLogP4.40
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
ethyl 3-[8-({4-methyl-5-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)octanamido]benzoate
CID 129320517
3-[2-(5-Cyclohexyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 651705
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 651945
[4-Benzyl-5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-(4-fluoro-phenyl)-amine
CID 654692
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 654848
methyl 2-{[({5-[3-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 1236189
2-(2-Bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2528669
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 2998254

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide (CID 92645384) is N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide is CCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1-c1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is MWDRKVNQKCRNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-3-28-19(15-5-4-6-17(11-15)23-13(2)29)25-27-21(28)31-12-18-24-26-20(30-18)14-7-9-16(22)10-8-14/h4-11H,3,12H2,1-2H3,(H,23,29).
What are the key properties of N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 438.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 92645384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).