2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

C17H11F3N4OS2 — CID 7571659

IUPAC2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C17H11F3N4OS2/c18-17(19,20)25-14-7-5-13(6-8-14)22-15-23-24-16(27-15)26-10-12-4-2-1-3-11(12)9-21/h1-8H,10H2,(H,22,23)
InChIKeyWCQOFBRBSYMULH-UHFFFAOYSA-N
MW408.43 g/mol
LogP5.34
Rot. Bonds6

About 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 7571659) has the molecular formula C17H11F3N4OS2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID7571659
Molecular FormulaC17H11F3N4OS2
Molecular Weight408.43 g/mol
Exact Mass408.03
IUPAC Name2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C17H11F3N4OS2/c18-17(19,20)25-14-7-5-13(6-8-14)22-15-23-24-16(27-15)26-10-12-4-2-1-3-11(12)9-21/h1-8H,10H2,(H,22,23)
InChIKeyWCQOFBRBSYMULH-UHFFFAOYSA-N
XLogP5.34
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24589589
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 4270226
N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30084938
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 9070503
5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
CID 60613869
5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 40744632
2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1315651
5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2589084
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
N-cyclopropyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7561654
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 166435396
5-[(2,5-dimethoxyphenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 8848932

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 7571659) is 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is WCQOFBRBSYMULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS2/c18-17(19,20)25-14-7-5-13(6-8-14)22-15-23-24-16(27-15)26-10-12-4-2-1-3-11(12)9-21/h1-8H,10H2,(H,22,23).
What are the key properties of 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 408.43 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7571659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).