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

C21H23N5S — CID 25146589

IUPAC3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C21H23N5S/c1-14(2)13-16-9-11-17(12-10-16)15(3)19-23-24-21-26(19)25-20(27-21)22-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,22,25)
InChIKeyANVCMUCDHZYVAX-UHFFFAOYSA-N
MW377.52 g/mol
LogP5.28
Rot. Bonds6

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

3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 25146589) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID25146589
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C21H23N5S/c1-14(2)13-16-9-11-17(12-10-16)15(3)19-23-24-21-26(19)25-20(27-21)22-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,22,25)
InChIKeyANVCMUCDHZYVAX-UHFFFAOYSA-N
XLogP5.28
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 25146589) is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is CC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccccc4)nn23)cc1.
What is the InChIKey of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is ANVCMUCDHZYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-14(2)13-16-9-11-17(12-10-16)15(3)19-23-24-21-26(19)25-20(27-21)22-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,22,25).
What are the key properties of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 377.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 25146589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).