9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide

C11H9ClN4O2 — CID 58204308

IUPAC9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(n1)CCOc1cc(Cl)ccc1-2
InChIInChI=1S/C11H9ClN4O2/c12-6-1-2-7-8(5-6)18-4-3-16-11(7)14-10(15-16)9(13)17/h1-2,5H,3-4H2,(H2,13,17)
InChIKeyMAHMXDIBBPQXRE-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.09
Rot. Bonds1

About 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide

9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 58204308) has the molecular formula C11H9ClN4O2 and a molecular weight of 264.67 g/mol. Its IUPAC name is 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide
PubChem CID58204308
Molecular FormulaC11H9ClN4O2
Molecular Weight264.67 g/mol
Exact Mass264.04
IUPAC Name9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(n1)CCOc1cc(Cl)ccc1-2
InChIInChI=1S/C11H9ClN4O2/c12-6-1-2-7-8(5-6)18-4-3-16-11(7)14-10(15-16)9(13)17/h1-2,5H,3-4H2,(H2,13,17)
InChIKeyMAHMXDIBBPQXRE-UHFFFAOYSA-N
XLogP1.09
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide (CID 58204308) is 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(n1)CCOc1cc(Cl)ccc1-2.
What is the InChIKey of 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is MAHMXDIBBPQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2/c12-6-1-2-7-8(5-6)18-4-3-16-11(7)14-10(15-16)9(13)17/h1-2,5H,3-4H2,(H2,13,17).
What are the key properties of 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide?
9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 264.67 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 58204308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).