N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine

C16H12F3N3OS — CID 166635118

IUPACN-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)COc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)10-23-13-8-6-11(7-9-13)14-21-22-15(24-14)20-12-4-2-1-3-5-12/h1-9H,10H2,(H,20,22)
InChIKeyKFWAGFVQOCVNQC-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.89
Rot. Bonds5

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

N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 166635118) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID166635118
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC NameN-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)COc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)10-23-13-8-6-11(7-9-13)14-21-22-15(24-14)20-12-4-2-1-3-5-12/h1-9H,10H2,(H,20,22)
InChIKeyKFWAGFVQOCVNQC-UHFFFAOYSA-N
XLogP4.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1389244
5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789817
4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792218
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 881040
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477293
5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10906220
N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789726
5-(3-ethoxy-4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792177
5-(4-methoxyphenyl)-N-(5-phenylthiophen-3-yl)-1,3,4-thiadiazol-2-amine
CID 86298643
5-(2-chlorophenyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 127033150
1-(2-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335539
N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789716

Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine (CID 166635118) is N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)COc1ccc(-c2nnc(Nc3ccccc3)s2)cc1.
What is the InChIKey of N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KFWAGFVQOCVNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)10-23-13-8-6-11(7-9-13)14-21-22-15(24-14)20-12-4-2-1-3-5-12/h1-9H,10H2,(H,20,22).
What are the key properties of N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 351.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 166635118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).