3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H16N4 — CID 103314241

IUPAC3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1ccc2c(c1)CCC(n1nnc3ccccc31)CN2
InChIInChI=1S/C16H16N4/c1-2-6-14-12(5-1)9-10-13(11-17-14)20-16-8-4-3-7-15(16)18-19-20/h1-8,13,17H,9-11H2
InChIKeyQVMIQAFPAJDWDF-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.03
Rot. Bonds1

About 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314241) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314241
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1ccc2c(c1)CCC(n1nnc3ccccc31)CN2
InChIInChI=1S/C16H16N4/c1-2-6-14-12(5-1)9-10-13(11-17-14)20-16-8-4-3-7-15(16)18-19-20/h1-8,13,17H,9-11H2
InChIKeyQVMIQAFPAJDWDF-UHFFFAOYSA-N
XLogP3.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314241) is 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine is c1ccc2c(c1)CCC(n1nnc3ccccc31)CN2.
What is the InChIKey of 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is QVMIQAFPAJDWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-2-6-14-12(5-1)9-10-13(11-17-14)20-16-8-4-3-7-15(16)18-19-20/h1-8,13,17H,9-11H2.
What are the key properties of 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 264.33 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).