8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C18H13ClFN3 — CID 70625025

IUPAC8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=CC2F
InChIInChI=1S/C18H13ClFN3/c1-11-21-22-18-16(20)10-14(12-5-3-2-4-6-12)15-9-13(19)7-8-17(15)23(11)18/h2-10,16H,1H3
InChIKeyGWEITDQGUWBONP-UHFFFAOYSA-N
MW325.77 g/mol
LogP4.69
Rot. Bonds1

About 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 70625025) has the molecular formula C18H13ClFN3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID70625025
Molecular FormulaC18H13ClFN3
Molecular Weight325.77 g/mol
Exact Mass325.08
IUPAC Name8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=CC2F
InChIInChI=1S/C18H13ClFN3/c1-11-21-22-18-16(20)10-14(12-5-3-2-4-6-12)15-9-13(19)7-8-17(15)23(11)18/h2-10,16H,1H3
InChIKeyGWEITDQGUWBONP-UHFFFAOYSA-N
XLogP4.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 70625025) is 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=CC2F.
What is the InChIKey of 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is GWEITDQGUWBONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3/c1-11-21-22-18-16(20)10-14(12-5-3-2-4-6-12)15-9-13(19)7-8-17(15)23(11)18/h2-10,16H,1H3.
What are the key properties of 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 325.77 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 70625025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).