3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine

C13H17N5S2 — CID 114353361

IUPAC3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine
SMILESCc1sc(N)c(-c2nn3c(C(C)(C)C)nnc3s2)c1C
InChIInChI=1S/C13H17N5S2/c1-6-7(2)19-9(14)8(6)10-17-18-11(13(3,4)5)15-16-12(18)20-10/h14H2,1-5H3
InChIKeyNBMBTQQQXHEJCA-UHFFFAOYSA-N
MW307.45 g/mol
LogP3.41
Rot. Bonds1

About 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine

3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine (PubChem CID 114353361) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine.

Molecular Properties

Compound Name3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine
PubChem CID114353361
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Name3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine
SMILESCc1sc(N)c(-c2nn3c(C(C)(C)C)nnc3s2)c1C
InChIInChI=1S/C13H17N5S2/c1-6-7(2)19-9(14)8(6)10-17-18-11(13(3,4)5)15-16-12(18)20-10/h14H2,1-5H3
InChIKeyNBMBTQQQXHEJCA-UHFFFAOYSA-N
XLogP3.41
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-3-amine
CID 114353436
3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 164706286
2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353531
4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353429
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
2-[4-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)triazol-1-yl]ethanamine
CID 114353517
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
CID 136789814
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
CID 136991453
2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048281
3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91678546
3,6-dichloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 107050307
1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutan-2-amine
CID 114353486

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine?
The IUPAC name of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine (CID 114353361) is 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine.
What is the SMILES notation for 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine?
The canonical SMILES for 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine is Cc1sc(N)c(-c2nn3c(C(C)(C)C)nnc3s2)c1C.
What is the InChIKey of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine?
The InChIKey is NBMBTQQQXHEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-6-7(2)19-9(14)8(6)10-17-18-11(13(3,4)5)15-16-12(18)20-10/h14H2,1-5H3.
What are the key properties of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine?
3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine has a molecular weight of 307.45 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine is sourced from PubChem (CID 114353361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).