7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine

C19H13BrN4 — CID 135426028

IUPAC7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESBrc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C19H13BrN4/c20-15-6-7-17-16(12-15)18(13-8-10-21-11-9-13)23-24-19(22-17)14-4-2-1-3-5-14/h1-12H,(H,22,24)
InChIKeyUXBQOKPGFLELCU-UHFFFAOYSA-N
MW377.25 g/mol
LogP4.28
Rot. Bonds2

About 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine

7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (PubChem CID 135426028) has the molecular formula C19H13BrN4 and a molecular weight of 377.25 g/mol. Its IUPAC name is 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
PubChem CID135426028
Molecular FormulaC19H13BrN4
Molecular Weight377.25 g/mol
Exact Mass376.03
IUPAC Name7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESBrc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C19H13BrN4/c20-15-6-7-17-16(12-15)18(13-8-10-21-11-9-13)23-24-19(22-17)14-4-2-1-3-5-14/h1-12H,(H,22,24)
InChIKeyUXBQOKPGFLELCU-UHFFFAOYSA-N
XLogP4.28
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (CID 135426028) is 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine is Brc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2.
What is the InChIKey of 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The InChIKey is UXBQOKPGFLELCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4/c20-15-6-7-17-16(12-15)18(13-8-10-21-11-9-13)23-24-19(22-17)14-4-2-1-3-5-14/h1-12H,(H,22,24).
What are the key properties of 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine has a molecular weight of 377.25 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135426028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).