2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

C11H11N5S — CID 953656

IUPAC2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1N
InChIInChI=1S/C11H11N5S/c1-6-3-4-8(5-9(6)12)10-15-16-7(2)13-14-11(16)17-10/h3-5H,12H2,1-2H3
InChIKeyMOQIBEHXBVLKRN-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.05
Rot. Bonds1

About 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 953656) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID953656
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1N
InChIInChI=1S/C11H11N5S/c1-6-3-4-8(5-9(6)12)10-15-16-7(2)13-14-11(16)17-10/h3-5H,12H2,1-2H3
InChIKeyMOQIBEHXBVLKRN-UHFFFAOYSA-N
XLogP2.05
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.05
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-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 953656) is 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Cc1ccc(-c2nn3c(C)nnc3s2)cc1N.
What is the InChIKey of 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is MOQIBEHXBVLKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-6-3-4-8(5-9(6)12)10-15-16-7(2)13-14-11(16)17-10/h3-5H,12H2,1-2H3.
What are the key properties of 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 245.31 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 953656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).