2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole

C17H11F3N4O3S — CID 68664223

IUPAC2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCS(=O)c1nnc(-c2ccc3ncn(-c4ccc(OC(F)(F)F)cc4)c3c2)o1
InChIInChI=1S/C17H11F3N4O3S/c1-28(25)16-23-22-15(26-16)10-2-7-13-14(8-10)24(9-21-13)11-3-5-12(6-4-11)27-17(18,19)20/h2-9H,1H3
InChIKeyIPLKCKJKGONPLA-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.71
Rot. Bonds4

About 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole

2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole (PubChem CID 68664223) has the molecular formula C17H11F3N4O3S and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
PubChem CID68664223
Molecular FormulaC17H11F3N4O3S
Molecular Weight408.36 g/mol
Exact Mass408.05
IUPAC Name2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCS(=O)c1nnc(-c2ccc3ncn(-c4ccc(OC(F)(F)F)cc4)c3c2)o1
InChIInChI=1S/C17H11F3N4O3S/c1-28(25)16-23-22-15(26-16)10-2-7-13-14(8-10)24(9-21-13)11-3-5-12(6-4-11)27-17(18,19)20/h2-9H,1H3
InChIKeyIPLKCKJKGONPLA-UHFFFAOYSA-N
XLogP3.71
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfanyl-5-[3-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
CID 68663399
1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-amine
CID 62507837
2-[3-(4-methylsulfanylphenyl)benzimidazol-5-yl]-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
CID 68664679
3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid
CID 66550416
[4-[3-(4-methoxyphenyl)benzimidazol-5-yl]phenyl]methanol
CID 139571338
2-(2,6-dichloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 2781881
6-bromo-1-(4-methoxyphenyl)benzimidazole
CID 71295672
6-methoxy-1-phenylbenzimidazole
CID 652633
3-methyl-6-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzoxazol-2-one
CID 163493661
5-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzotriazole
CID 171483142
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424519
3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 63384165

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole (CID 68664223) is 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole is CS(=O)c1nnc(-c2ccc3ncn(-c4ccc(OC(F)(F)F)cc4)c3c2)o1.
What is the InChIKey of 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is IPLKCKJKGONPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3S/c1-28(25)16-23-22-15(26-16)10-2-7-13-14(8-10)24(9-21-13)11-3-5-12(6-4-11)27-17(18,19)20/h2-9H,1H3.
What are the key properties of 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 408.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 68664223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).