3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C14H12F3N5OS — CID 137371851

IUPAC3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCSc1ncnn1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3N5OS/c1-2-24-13-18-8-19-22(13)7-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h3-6,8H,2,7H2,1H3
InChIKeyAWDWWAKXBQTHBF-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.51
Rot. Bonds5

About 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 137371851) has the molecular formula C14H12F3N5OS and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID137371851
Molecular FormulaC14H12F3N5OS
Molecular Weight355.35 g/mol
Exact Mass355.07
IUPAC Name3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCSc1ncnn1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3N5OS/c1-2-24-13-18-8-19-22(13)7-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h3-6,8H,2,7H2,1H3
InChIKeyAWDWWAKXBQTHBF-UHFFFAOYSA-N
XLogP3.51
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166793542
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532599
3,5-diethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 175744262
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370356
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370360
3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
CID 139532702
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 137371851) is 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CCSc1ncnn1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is AWDWWAKXBQTHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS/c1-2-24-13-18-8-19-22(13)7-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 355.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 137371851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).