1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea

C17H13FN6O2S — CID 16736731

IUPAC1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nn2c(Cc3ccc(O)cc3)nnc2s1
InChIInChI=1S/C17H13FN6O2S/c18-11-3-5-12(6-4-11)19-15(26)20-16-23-24-14(21-22-17(24)27-16)9-10-1-7-13(25)8-2-10/h1-8,25H,9H2,(H2,19,20,23,26)
InChIKeyFUKWMQBAOISOQJ-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.27
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea

1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea (PubChem CID 16736731) has the molecular formula C17H13FN6O2S and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea
PubChem CID16736731
Molecular FormulaC17H13FN6O2S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Name1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nn2c(Cc3ccc(O)cc3)nnc2s1
InChIInChI=1S/C17H13FN6O2S/c18-11-3-5-12(6-4-11)19-15(26)20-16-23-24-14(21-22-17(24)27-16)9-10-1-7-13(25)8-2-10/h1-8,25H,9H2,(H2,19,20,23,26)
InChIKeyFUKWMQBAOISOQJ-UHFFFAOYSA-N
XLogP3.27
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea (CID 16736731) is 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nn2c(Cc3ccc(O)cc3)nnc2s1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea?
The InChIKey is FUKWMQBAOISOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2S/c18-11-3-5-12(6-4-11)19-15(26)20-16-23-24-14(21-22-17(24)27-16)9-10-1-7-13(25)8-2-10/h1-8,25H,9H2,(H2,19,20,23,26).
What are the key properties of 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea?
1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea has a molecular weight of 384.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]urea is sourced from PubChem (CID 16736731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).