N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C21H22FN5S — CID 25146784

IUPACN-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C21H22FN5S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-24-25-21-27(19)26-20(28-21)23-18-10-8-17(22)9-11-18/h4-11,13-14H,12H2,1-3H3,(H,23,26)
InChIKeySFMSKMPVZYHDIS-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.42
Rot. Bonds6

About N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 25146784) has the molecular formula C21H22FN5S and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID25146784
Molecular FormulaC21H22FN5S
Molecular Weight395.51 g/mol
Exact Mass395.16
IUPAC NameN-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C21H22FN5S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-24-25-21-27(19)26-20(28-21)23-18-10-8-17(22)9-11-18/h4-11,13-14H,12H2,1-3H3,(H,23,26)
InChIKeySFMSKMPVZYHDIS-UHFFFAOYSA-N
XLogP5.42
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 25146784) is N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is CC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccc(F)cc4)nn23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is SFMSKMPVZYHDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-24-25-21-27(19)26-20(28-21)23-18-10-8-17(22)9-11-18/h4-11,13-14H,12H2,1-3H3,(H,23,26).
What are the key properties of N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 395.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 25146784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).