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

C13H9F3N4S2 — CID 100642234

IUPAC3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(Nc2ccc(-c3csc(C(F)(F)F)n3)cc2)n1
InChIInChI=1S/C13H9F3N4S2/c1-7-17-12(22-20-7)18-9-4-2-8(3-5-9)10-6-21-11(19-10)13(14,15)16/h2-6H,1H3,(H,17,18,20)
InChIKeyPRCYXVXWLBDWQK-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.73
Rot. Bonds3

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

3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 100642234) has the molecular formula C13H9F3N4S2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine
PubChem CID100642234
Molecular FormulaC13H9F3N4S2
Molecular Weight342.37 g/mol
Exact Mass342.02
IUPAC Name3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(Nc2ccc(-c3csc(C(F)(F)F)n3)cc2)n1
InChIInChI=1S/C13H9F3N4S2/c1-7-17-12(22-20-7)18-9-4-2-8(3-5-9)10-6-21-11(19-10)13(14,15)16/h2-6H,1H3,(H,17,18,20)
InChIKeyPRCYXVXWLBDWQK-UHFFFAOYSA-N
XLogP4.73
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-(4-methylphenyl)-1,2,4-thiadiazol-5-amine
CID 130007374
N-(4-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2255838
N-(4-fluorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2840281
N,4-bis(4-fluorophenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2840600
4-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1075886
4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 116967685
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]methanesulfonamide
CID 9330073
4-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 4149421
4-(4-aminophenyl)-N-(4-tert-butylphenyl)-1,3-thiazol-2-amine
CID 82028311
4-(4-fluorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 4093037
N-(4-fluorophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 163328871
N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 3721108

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine (CID 100642234) is 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine is Cc1nsc(Nc2ccc(-c3csc(C(F)(F)F)n3)cc2)n1.
What is the InChIKey of 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is PRCYXVXWLBDWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S2/c1-7-17-12(22-20-7)18-9-4-2-8(3-5-9)10-6-21-11(19-10)13(14,15)16/h2-6H,1H3,(H,17,18,20).
What are the key properties of 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine?
3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 342.37 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 100642234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).