1-methyl-5,6,7,8-tetrahydro-4H-triazocine

C6H13N3 — CID 154547408

IUPAC1-methyl-5,6,7,8-tetrahydro-4H-triazocine
SMILESCN1CCCCC/N=N\1
InChIInChI=1S/C6H13N3/c1-9-6-4-2-3-5-7-8-9/h2-6H2,1H3/b8-7-
InChIKeyUJJDEFVDBWZHLQ-FPLPWBNLSA-N
MW127.19 g/mol
LogP1.47
Rot. Bonds

About 1-methyl-5,6,7,8-tetrahydro-4H-triazocine

1-methyl-5,6,7,8-tetrahydro-4H-triazocine (PubChem CID 154547408) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-methyl-5,6,7,8-tetrahydro-4H-triazocine.

Molecular Properties

Compound Name1-methyl-5,6,7,8-tetrahydro-4H-triazocine
PubChem CID154547408
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name1-methyl-5,6,7,8-tetrahydro-4H-triazocine
SMILESCN1CCCCC/N=N\1
InChIInChI=1S/C6H13N3/c1-9-6-4-2-3-5-7-8-9/h2-6H2,1H3/b8-7-
InChIKeyUJJDEFVDBWZHLQ-FPLPWBNLSA-N
XLogP1.47
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,6,7,8-tetrahydro-4H-triazocine?
The IUPAC name of 1-methyl-5,6,7,8-tetrahydro-4H-triazocine (CID 154547408) is 1-methyl-5,6,7,8-tetrahydro-4H-triazocine.
What is the SMILES notation for 1-methyl-5,6,7,8-tetrahydro-4H-triazocine?
The canonical SMILES for 1-methyl-5,6,7,8-tetrahydro-4H-triazocine is CN1CCCCC/N=N\1.
What is the InChIKey of 1-methyl-5,6,7,8-tetrahydro-4H-triazocine?
The InChIKey is UJJDEFVDBWZHLQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C6H13N3/c1-9-6-4-2-3-5-7-8-9/h2-6H2,1H3/b8-7-.
What are the key properties of 1-methyl-5,6,7,8-tetrahydro-4H-triazocine?
1-methyl-5,6,7,8-tetrahydro-4H-triazocine has a molecular weight of 127.19 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,6,7,8-tetrahydro-4H-triazocine is sourced from PubChem (CID 154547408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).