2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine

C15H21N5S — CID 80640191

IUPAC2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine
SMILESCc1cc(CCN)cnc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H21N5S/c1-11-9-12(6-7-16)10-17-14(11)21-15-19-18-13-5-3-2-4-8-20(13)15/h9-10H,2-8,16H2,1H3
InChIKeyNUJBEUDGLIGOMQ-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.36
Rot. Bonds4

About 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine

2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine (PubChem CID 80640191) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine
PubChem CID80640191
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine
SMILESCc1cc(CCN)cnc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H21N5S/c1-11-9-12(6-7-16)10-17-14(11)21-15-19-18-13-5-3-2-4-8-20(13)15/h9-10H,2-8,16H2,1H3
InChIKeyNUJBEUDGLIGOMQ-UHFFFAOYSA-N
XLogP2.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
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-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine?
The IUPAC name of 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine (CID 80640191) is 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine.
What is the SMILES notation for 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine?
The canonical SMILES for 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine is Cc1cc(CCN)cnc1Sc1nnc2n1CCCCC2.
What is the InChIKey of 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine?
The InChIKey is NUJBEUDGLIGOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-11-9-12(6-7-16)10-17-14(11)21-15-19-18-13-5-3-2-4-8-20(13)15/h9-10H,2-8,16H2,1H3.
What are the key properties of 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine?
2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine has a molecular weight of 303.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 80640191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).