1H-1,3,5-benzotriazepine

C8H7N3 — CID 69452549

IUPAC1H-1,3,5-benzotriazepine
SMILESC1=NC=Nc2ccccc2N1
InChIInChI=1S/C8H7N3/c1-2-4-8-7(3-1)10-5-9-6-11-8/h1-6H,(H,9,10,11)
InChIKeyNQXYPTVFUVTPNV-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.80
Rot. Bonds

About 1H-1,3,5-benzotriazepine

1H-1,3,5-benzotriazepine (PubChem CID 69452549) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name1H-1,3,5-benzotriazepine
PubChem CID69452549
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name1H-1,3,5-benzotriazepine
SMILESC1=NC=Nc2ccccc2N1
InChIInChI=1S/C8H7N3/c1-2-4-8-7(3-1)10-5-9-6-11-8/h1-6H,(H,9,10,11)
InChIKeyNQXYPTVFUVTPNV-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-1,3,5-benzotriazepine?
The IUPAC name of 1H-1,3,5-benzotriazepine (CID 69452549) is 1H-1,3,5-benzotriazepine.
What is the SMILES notation for 1H-1,3,5-benzotriazepine?
The canonical SMILES for 1H-1,3,5-benzotriazepine is C1=NC=Nc2ccccc2N1.
What is the InChIKey of 1H-1,3,5-benzotriazepine?
The InChIKey is NQXYPTVFUVTPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-4-8-7(3-1)10-5-9-6-11-8/h1-6H,(H,9,10,11).
What are the key properties of 1H-1,3,5-benzotriazepine?
1H-1,3,5-benzotriazepine has a molecular weight of 145.16 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,3,5-benzotriazepine is sourced from PubChem (CID 69452549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).