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

C13H21N5S — CID 114354090

IUPAC[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine
SMILESCCc1nnc2sc(C3(CN)CCC(C)CC3)nn12
InChIInChI=1S/C13H21N5S/c1-3-10-15-16-12-18(10)17-11(19-12)13(8-14)6-4-9(2)5-7-13/h9H,3-8,14H2,1-2H3
InChIKeyUPNVVKQBIZCUTK-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.15
Rot. Bonds3

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

[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine (PubChem CID 114354090) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine
PubChem CID114354090
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine
SMILESCCc1nnc2sc(C3(CN)CCC(C)CC3)nn12
InChIInChI=1S/C13H21N5S/c1-3-10-15-16-12-18(10)17-11(19-12)13(8-14)6-4-9(2)5-7-13/h9H,3-8,14H2,1-2H3
InChIKeyUPNVVKQBIZCUTK-UHFFFAOYSA-N
XLogP2.15
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine?
The IUPAC name of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine (CID 114354090) is [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine.
What is the SMILES notation for [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine?
The canonical SMILES for [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine is CCc1nnc2sc(C3(CN)CCC(C)CC3)nn12.
What is the InChIKey of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine?
The InChIKey is UPNVVKQBIZCUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-3-10-15-16-12-18(10)17-11(19-12)13(8-14)6-4-9(2)5-7-13/h9H,3-8,14H2,1-2H3.
What are the key properties of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine?
[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine has a molecular weight of 279.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine is sourced from PubChem (CID 114354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).