[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol

C12H12F3N3OS2 — CID 110005089

IUPAC[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
SMILESOCc1ccc(CSc2nnc(NCC(F)(F)F)s2)cc1
InChIInChI=1S/C12H12F3N3OS2/c13-12(14,15)7-16-10-17-18-11(21-10)20-6-9-3-1-8(5-19)2-4-9/h1-4,19H,5-7H2,(H,16,17)
InChIKeyJXISJMVJOSMLLT-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.30
Rot. Bonds6

About [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol

[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol (PubChem CID 110005089) has the molecular formula C12H12F3N3OS2 and a molecular weight of 335.38 g/mol. Its IUPAC name is [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
PubChem CID110005089
Molecular FormulaC12H12F3N3OS2
Molecular Weight335.38 g/mol
Exact Mass335.04
IUPAC Name[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
SMILESOCc1ccc(CSc2nnc(NCC(F)(F)F)s2)cc1
InChIInChI=1S/C12H12F3N3OS2/c13-12(14,15)7-16-10-17-18-11(21-10)20-6-9-3-1-8(5-19)2-4-9/h1-4,19H,5-7H2,(H,16,17)
InChIKeyJXISJMVJOSMLLT-UHFFFAOYSA-N
XLogP3.30
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol with MolForge

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Related Compounds

[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915004
5-[(3,4-dichloro-1,2-thiazol-5-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 155969931
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 3550353
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48924301
6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 48914972
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
The IUPAC name of [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol (CID 110005089) is [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
The canonical SMILES for [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol is OCc1ccc(CSc2nnc(NCC(F)(F)F)s2)cc1.
What is the InChIKey of [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
The InChIKey is JXISJMVJOSMLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS2/c13-12(14,15)7-16-10-17-18-11(21-10)20-6-9-3-1-8(5-19)2-4-9/h1-4,19H,5-7H2,(H,16,17).
What are the key properties of [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol has a molecular weight of 335.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol is sourced from PubChem (CID 110005089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).