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

C10H9N5S — CID 82474811

IUPAC4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1ccc(N)c(-c2nn3cnnc3s2)c1
InChIInChI=1S/C10H9N5S/c1-6-2-3-8(11)7(4-6)9-14-15-5-12-13-10(15)16-9/h2-5H,11H2,1H3
InChIKeyCEKXDGAAOSNPTH-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.74
Rot. Bonds1

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

4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 82474811) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID82474811
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1ccc(N)c(-c2nn3cnnc3s2)c1
InChIInChI=1S/C10H9N5S/c1-6-2-3-8(11)7(4-6)9-14-15-5-12-13-10(15)16-9/h2-5H,11H2,1H3
InChIKeyCEKXDGAAOSNPTH-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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Related Compounds

5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 82481344
3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107795259
6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2992238
4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 62694681
2-(2,5-dimethylthiophen-3-yl)-4-methylaniline
CID 112557850
4-methyl-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 17027405
6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2989995
6-(1H-indol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135657707
4-methyl-2-(1-propan-2-yltetrazol-5-yl)aniline
CID 65455458
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline
CID 114351996
2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401777
4-methyl-2-(1,2,4-triazol-4-yl)aniline
CID 82411401

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 82474811) is 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Cc1ccc(N)c(-c2nn3cnnc3s2)c1.
What is the InChIKey of 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is CEKXDGAAOSNPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-6-2-3-8(11)7(4-6)9-14-15-5-12-13-10(15)16-9/h2-5H,11H2,1H3.
What are the key properties of 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
4-methyl-2-([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 4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 82474811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).