2,3,4,5-tetrahydro-1H-triazepine

C4H9N3 — CID 66884866

IUPAC2,3,4,5-tetrahydro-1H-triazepine
SMILESC1=CNNNCC1
InChIInChI=1S/C4H9N3/c1-2-4-6-7-5-3-1/h1,3,5-7H,2,4H2
InChIKeyKKHOGHOVVPDPKE-UHFFFAOYSA-N
MW99.14 g/mol
LogP-0.50
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-triazepine

2,3,4,5-tetrahydro-1H-triazepine (PubChem CID 66884866) has the molecular formula C4H9N3 and a molecular weight of 99.14 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-triazepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-triazepine
PubChem CID66884866
Molecular FormulaC4H9N3
Molecular Weight99.14 g/mol
Exact Mass99.08
IUPAC Name2,3,4,5-tetrahydro-1H-triazepine
SMILESC1=CNNNCC1
InChIInChI=1S/C4H9N3/c1-2-4-6-7-5-3-1/h1,3,5-7H,2,4H2
InChIKeyKKHOGHOVVPDPKE-UHFFFAOYSA-N
XLogP-0.50
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.14
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-triazepine?
The IUPAC name of 2,3,4,5-tetrahydro-1H-triazepine (CID 66884866) is 2,3,4,5-tetrahydro-1H-triazepine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-triazepine?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-triazepine is C1=CNNNCC1.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-triazepine?
The InChIKey is KKHOGHOVVPDPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3/c1-2-4-6-7-5-3-1/h1,3,5-7H,2,4H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-triazepine?
2,3,4,5-tetrahydro-1H-triazepine has a molecular weight of 99.14 g/mol, XLogP of -0.50, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-triazepine is sourced from PubChem (CID 66884866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).