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

C21H23N5S — CID 25146499

IUPAC2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCC(C)Cc1ccc(C(C)c2nnc3sc(-c4ccccc4N)nn23)cc1
InChIInChI=1S/C21H23N5S/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-23-24-21-26(19)25-20(27-21)17-6-4-5-7-18(17)22/h4-11,13-14H,12,22H2,1-3H3
InChIKeyLBNQNAYXECKZBD-UHFFFAOYSA-N
MW377.52 g/mol
LogP4.79
Rot. Bonds5

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

2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 25146499) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID25146499
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCC(C)Cc1ccc(C(C)c2nnc3sc(-c4ccccc4N)nn23)cc1
InChIInChI=1S/C21H23N5S/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-23-24-21-26(19)25-20(27-21)17-6-4-5-7-18(17)22/h4-11,13-14H,12,22H2,1-3H3
InChIKeyLBNQNAYXECKZBD-UHFFFAOYSA-N
XLogP4.79
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 25146499) is 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is CC(C)Cc1ccc(C(C)c2nnc3sc(-c4ccccc4N)nn23)cc1.
What is the InChIKey of 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is LBNQNAYXECKZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-23-24-21-26(19)25-20(27-21)17-6-4-5-7-18(17)22/h4-11,13-14H,12,22H2,1-3H3.
What are the key properties of 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 377.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 25146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).