[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine

C14H17N5S — CID 82048323

IUPAC[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
SMILESCC(C)Cc1nnc2sc(-c3cccc(CN)c3)nn12
InChIInChI=1S/C14H17N5S/c1-9(2)6-12-16-17-14-19(12)18-13(20-14)11-5-3-4-10(7-11)8-15/h3-5,7,9H,6,8,15H2,1-2H3
InChIKeyPAMJJZIEIUHKLJ-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.51
Rot. Bonds4

About [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine

[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine (PubChem CID 82048323) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
PubChem CID82048323
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
SMILESCC(C)Cc1nnc2sc(-c3cccc(CN)c3)nn12
InChIInChI=1S/C14H17N5S/c1-9(2)6-12-16-17-14-19(12)18-13(20-14)11-5-3-4-10(7-11)8-15/h3-5,7,9H,6,8,15H2,1-2H3
InChIKeyPAMJJZIEIUHKLJ-UHFFFAOYSA-N
XLogP2.51
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
CID 82048318
6-[3-(chloromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352430
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034
3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114352513
3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692860
6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638108
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56881068
6-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304611
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56865238
3-[3-(2-methoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 8562659

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
The IUPAC name of [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine (CID 82048323) is [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine.
What is the SMILES notation for [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
The canonical SMILES for [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine is CC(C)Cc1nnc2sc(-c3cccc(CN)c3)nn12.
What is the InChIKey of [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
The InChIKey is PAMJJZIEIUHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-9(2)6-12-16-17-14-19(12)18-13(20-14)11-5-3-4-10(7-11)8-15/h3-5,7,9H,6,8,15H2,1-2H3.
What are the key properties of [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine?
[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine has a molecular weight of 287.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine is sourced from PubChem (CID 82048323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).