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

C10H9N5S — CID 1090744

IUPAC3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1nnc2sc(-c3cccc(N)c3)nn12
InChIInChI=1S/C10H9N5S/c1-6-12-13-10-15(6)14-9(16-10)7-3-2-4-8(11)5-7/h2-5H,11H2,1H3
InChIKeyPPOORTJZDQRGSA-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.74
Rot. Bonds1

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

3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 1090744) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID1090744
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1nnc2sc(-c3cccc(N)c3)nn12
InChIInChI=1S/C10H9N5S/c1-6-12-13-10-15(6)14-9(16-10)7-3-2-4-8(11)5-7/h2-5H,11H2,1H3
InChIKeyPPOORTJZDQRGSA-UHFFFAOYSA-N
XLogP1.74
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.74
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 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 1090744) is 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Cc1nnc2sc(-c3cccc(N)c3)nn12.
What is the InChIKey of 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is PPOORTJZDQRGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-6-12-13-10-15(6)14-9(16-10)7-3-2-4-8(11)5-7/h2-5H,11H2,1H3.
What are the key properties of 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 231.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 1090744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).