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

C13H21N5S — CID 102629487

IUPAC2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
SMILESCc1nnc2sc(C3CCC(N)C(C)C3(C)C)nn12
InChIInChI=1S/C13H21N5S/c1-7-10(14)6-5-9(13(7,3)4)11-17-18-8(2)15-16-12(18)19-11/h7,9-10H,5-6,14H2,1-4H3
InChIKeyMCEVGAAEQNJSCF-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.36
Rot. Bonds1

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

2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine (PubChem CID 102629487) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
PubChem CID102629487
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
SMILESCc1nnc2sc(C3CCC(N)C(C)C3(C)C)nn12
InChIInChI=1S/C13H21N5S/c1-7-10(14)6-5-9(13(7,3)4)11-17-18-8(2)15-16-12(18)19-11/h7,9-10H,5-6,14H2,1-4H3
InChIKeyMCEVGAAEQNJSCF-UHFFFAOYSA-N
XLogP2.36
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine?
The IUPAC name of 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine (CID 102629487) is 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine.
What is the SMILES notation for 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine?
The canonical SMILES for 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine is Cc1nnc2sc(C3CCC(N)C(C)C3(C)C)nn12.
What is the InChIKey of 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine?
The InChIKey is MCEVGAAEQNJSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-7-10(14)6-5-9(13(7,3)4)11-17-18-8(2)15-16-12(18)19-11/h7,9-10H,5-6,14H2,1-4H3.
What are the key properties of 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine?
2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine has a molecular weight of 279.41 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine is sourced from PubChem (CID 102629487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).