4,5-dihydrotriazocine

C5H7N3 — CID 68502407

IUPAC4,5-dihydrotriazocine
SMILESC1=CCC/N=N\N=C1
InChIInChI=1S/C5H7N3/c1-2-4-6-8-7-5-3-1/h1-2,4H,3,5H2/b2-1?,6-4?,8-7-
InChIKeyURWRQSCMDDCLGN-UGBOBVOFSA-N
MW109.13 g/mol
LogP1.38
Rot. Bonds

About 4,5-dihydrotriazocine

4,5-dihydrotriazocine (PubChem CID 68502407) has the molecular formula C5H7N3 and a molecular weight of 109.13 g/mol. Its IUPAC name is 4,5-dihydrotriazocine.

Molecular Properties

Compound Name4,5-dihydrotriazocine
PubChem CID68502407
Molecular FormulaC5H7N3
Molecular Weight109.13 g/mol
Exact Mass109.06
IUPAC Name4,5-dihydrotriazocine
SMILESC1=CCC/N=N\N=C1
InChIInChI=1S/C5H7N3/c1-2-4-6-8-7-5-3-1/h1-2,4H,3,5H2/b2-1?,6-4?,8-7-
InChIKeyURWRQSCMDDCLGN-UGBOBVOFSA-N
XLogP1.38
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(1Z,6Z)-4,5-dihydrotriazocine
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CID 123479486
(Z,Z)-N-[(Z)-ethylideneamino]pent-2-en-1-imine
CID 129275902
(2Z,4Z)-tetrazocine
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(1Z,2Z,4Z,7Z)-6H-diazonine
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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrotriazocine?
The IUPAC name of 4,5-dihydrotriazocine (CID 68502407) is 4,5-dihydrotriazocine.
What is the SMILES notation for 4,5-dihydrotriazocine?
The canonical SMILES for 4,5-dihydrotriazocine is C1=CCC/N=N\N=C1.
What is the InChIKey of 4,5-dihydrotriazocine?
The InChIKey is URWRQSCMDDCLGN-UGBOBVOFSA-N. The full InChI is InChI=1S/C5H7N3/c1-2-4-6-8-7-5-3-1/h1-2,4H,3,5H2/b2-1?,6-4?,8-7-.
What are the key properties of 4,5-dihydrotriazocine?
4,5-dihydrotriazocine has a molecular weight of 109.13 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrotriazocine is sourced from PubChem (CID 68502407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).