1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C15H10F3N5O2S — CID 166963046

IUPAC1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C15H10F3N5O2S/c16-15(17,18)25-11-3-1-10(2-4-11)20-13(24)21-14-23-22-12(26-14)9-5-7-19-8-6-9/h1-8H,(H2,20,21,23,24)
InChIKeyVLDKEFKJWLYTIA-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.14
Rot. Bonds4

About 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 166963046) has the molecular formula C15H10F3N5O2S and a molecular weight of 381.34 g/mol. Its IUPAC name is 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID166963046
Molecular FormulaC15H10F3N5O2S
Molecular Weight381.34 g/mol
Exact Mass381.05
IUPAC Name1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C15H10F3N5O2S/c16-15(17,18)25-11-3-1-10(2-4-11)20-13(24)21-14-23-22-12(26-14)9-5-7-19-8-6-9/h1-8H,(H2,20,21,23,24)
InChIKeyVLDKEFKJWLYTIA-UHFFFAOYSA-N
XLogP4.14
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 166963046) is 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc(-c2ccncc2)s1.
What is the InChIKey of 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is VLDKEFKJWLYTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O2S/c16-15(17,18)25-11-3-1-10(2-4-11)20-13(24)21-14-23-22-12(26-14)9-5-7-19-8-6-9/h1-8H,(H2,20,21,23,24).
What are the key properties of 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 381.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 166963046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).