2H-cyclohepta[d]triazine

C8H7N3 — CID 87374239

IUPAC2H-cyclohepta[d]triazine
SMILESC1=CC=C2C=NNN=C2C=C1
InChIInChI=1S/C8H7N3/c1-2-4-7-6-9-11-10-8(7)5-3-1/h1-6,11H
InChIKeyHIIWHQBDCMPKKR-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.98
Rot. Bonds

About 2H-cyclohepta[d]triazine

2H-cyclohepta[d]triazine (PubChem CID 87374239) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2H-cyclohepta[d]triazine.

Molecular Properties

Compound Name2H-cyclohepta[d]triazine
PubChem CID87374239
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name2H-cyclohepta[d]triazine
SMILESC1=CC=C2C=NNN=C2C=C1
InChIInChI=1S/C8H7N3/c1-2-4-7-6-9-11-10-8(7)5-3-1/h1-6,11H
InChIKeyHIIWHQBDCMPKKR-UHFFFAOYSA-N
XLogP0.98
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-cyclohepta[d]triazine?
The IUPAC name of 2H-cyclohepta[d]triazine (CID 87374239) is 2H-cyclohepta[d]triazine.
What is the SMILES notation for 2H-cyclohepta[d]triazine?
The canonical SMILES for 2H-cyclohepta[d]triazine is C1=CC=C2C=NNN=C2C=C1.
What is the InChIKey of 2H-cyclohepta[d]triazine?
The InChIKey is HIIWHQBDCMPKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-4-7-6-9-11-10-8(7)5-3-1/h1-6,11H.
What are the key properties of 2H-cyclohepta[d]triazine?
2H-cyclohepta[d]triazine has a molecular weight of 145.16 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-cyclohepta[d]triazine is sourced from PubChem (CID 87374239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).