2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine

C12H20N4S — CID 114245558

IUPAC2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SC2CC3CCC2C3)n1CCN
InChIInChI=1S/C12H20N4S/c1-8-14-15-12(16(8)5-4-13)17-11-7-9-2-3-10(11)6-9/h9-11H,2-7,13H2,1H3
InChIKeyVYYMNHUACHEEQI-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.83
Rot. Bonds4

About 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine

2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine (PubChem CID 114245558) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
PubChem CID114245558
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SC2CC3CCC2C3)n1CCN
InChIInChI=1S/C12H20N4S/c1-8-14-15-12(16(8)5-4-13)17-11-7-9-2-3-10(11)6-9/h9-11H,2-7,13H2,1H3
InChIKeyVYYMNHUACHEEQI-UHFFFAOYSA-N
XLogP1.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine (CID 114245558) is 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SC2CC3CCC2C3)n1CCN.
What is the InChIKey of 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is VYYMNHUACHEEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-8-14-15-12(16(8)5-4-13)17-11-7-9-2-3-10(11)6-9/h9-11H,2-7,13H2,1H3.
What are the key properties of 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 252.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bicyclo[2.2.1]heptanylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 114245558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).