4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile

C16H9F3N4S — CID 163323074

IUPAC4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2nc(-c3ccccc3)ns2)cc1C(F)(F)F
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)13-8-12(7-6-11(13)9-20)21-15-22-14(23-24-15)10-4-2-1-3-5-10/h1-8H,(H,21,22,23)
InChIKeyYWKZDGMHKOROOE-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.84
Rot. Bonds3

About 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 163323074) has the molecular formula C16H9F3N4S and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID163323074
Molecular FormulaC16H9F3N4S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC Name4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2nc(-c3ccccc3)ns2)cc1C(F)(F)F
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)13-8-12(7-6-11(13)9-20)21-15-22-14(23-24-15)10-4-2-1-3-5-10/h1-8H,(H,21,22,23)
InChIKeyYWKZDGMHKOROOE-UHFFFAOYSA-N
XLogP4.84
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 163323074) is 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Nc2nc(-c3ccccc3)ns2)cc1C(F)(F)F.
What is the InChIKey of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YWKZDGMHKOROOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4S/c17-16(18,19)13-8-12(7-6-11(13)9-20)21-15-22-14(23-24-15)10-4-2-1-3-5-10/h1-8H,(H,21,22,23).
What are the key properties of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 346.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163323074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).