5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

C16H11ClF3N3S — CID 70167734

IUPAC5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1ccc(Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C16H11ClF3N3S/c17-12-5-1-10(2-6-12)9-14-22-23-15(24-14)21-13-7-3-11(4-8-13)16(18,19)20/h1-8H,9H2,(H,21,23)
InChIKeyRWXIDCCFICACDM-UHFFFAOYSA-N
MW369.80 g/mol
LogP5.54
Rot. Bonds4

About 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 70167734) has the molecular formula C16H11ClF3N3S and a molecular weight of 369.80 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID70167734
Molecular FormulaC16H11ClF3N3S
Molecular Weight369.80 g/mol
Exact Mass369.03
IUPAC Name5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1ccc(Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C16H11ClF3N3S/c17-12-5-1-10(2-6-12)9-14-22-23-15(24-14)21-13-7-3-11(4-8-13)16(18,19)20/h1-8H,9H2,(H,21,23)
InChIKeyRWXIDCCFICACDM-UHFFFAOYSA-N
XLogP5.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.80
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 118728810
5-[(E)-2-(4-chlorophenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 12078625
5-(4-chlorophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 5270818
5-(2-Chlorophenyl)-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 627717
5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 21330908
5-(4-aminophenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 2727816
5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 49844571
5-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 49844574
N-(4-chlorophenyl)-5-phenyl-1,3,4-thiadiazol-2-amine
CID 5270837
N-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 156770991
1,3,4-Thiadiazol-2-amine, N-(3-chloro-2-methylphenyl)-5-methyl-
CID 596907
5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine
CID 692326

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 70167734) is 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1ccc(Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RWXIDCCFICACDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3S/c17-12-5-1-10(2-6-12)9-14-22-23-15(24-14)21-13-7-3-11(4-8-13)16(18,19)20/h1-8H,9H2,(H,21,23).
What are the key properties of 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 369.80 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 70167734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).