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

C11H8F3N5S — CID 114351996

IUPAC2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline
SMILESCc1nnc2sc(-c3cc(C(F)(F)F)ccc3N)nn12
InChIInChI=1S/C11H8F3N5S/c1-5-16-17-10-19(5)18-9(20-10)7-4-6(11(12,13)14)2-3-8(7)15/h2-4H,15H2,1H3
InChIKeyTTYRGRBKNDVCDH-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.76
Rot. Bonds1

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

2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline (PubChem CID 114351996) has the molecular formula C11H8F3N5S and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline
PubChem CID114351996
Molecular FormulaC11H8F3N5S
Molecular Weight299.28 g/mol
Exact Mass299.05
IUPAC Name2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline
SMILESCc1nnc2sc(-c3cc(C(F)(F)F)ccc3N)nn12
InChIInChI=1S/C11H8F3N5S/c1-5-16-17-10-19(5)18-9(20-10)7-4-6(11(12,13)14)2-3-8(7)15/h2-4H,15H2,1H3
InChIKeyTTYRGRBKNDVCDH-UHFFFAOYSA-N
XLogP2.76
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.76
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

6-(3,5-dimethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910490
6-(2,3-difluorophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45490183
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)thiophen-3-amine
CID 114352094
4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353429
2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048281
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1235396
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 2988650
4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 43247361
5-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136991416
2-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
CID 114352052
6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985640

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline (CID 114351996) is 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline is Cc1nnc2sc(-c3cc(C(F)(F)F)ccc3N)nn12.
What is the InChIKey of 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline?
The InChIKey is TTYRGRBKNDVCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5S/c1-5-16-17-10-19(5)18-9(20-10)7-4-6(11(12,13)14)2-3-8(7)15/h2-4H,15H2,1H3.
What are the key properties of 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline?
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline has a molecular weight of 299.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 114351996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).