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

C11H10N4O2 — CID 67050641

IUPAC4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(n1)-c1ccccc1OCC2
InChIInChI=1S/C11H10N4O2/c12-10(16)11-13-9-5-6-17-8-4-2-1-3-7(8)15(9)14-11/h1-4H,5-6H2,(H2,12,16)
InChIKeyVKRYYCPJYBSODN-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.30
Rot. Bonds1

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

4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (PubChem CID 67050641) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
PubChem CID67050641
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(n1)-c1ccccc1OCC2
InChIInChI=1S/C11H10N4O2/c12-10(16)11-13-9-5-6-17-8-4-2-1-3-7(8)15(9)14-11/h1-4H,5-6H2,(H2,12,16)
InChIKeyVKRYYCPJYBSODN-UHFFFAOYSA-N
XLogP0.30
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The IUPAC name of 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (CID 67050641) is 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.
What is the SMILES notation for 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The canonical SMILES for 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(n1)-c1ccccc1OCC2.
What is the InChIKey of 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The InChIKey is VKRYYCPJYBSODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c12-10(16)11-13-9-5-6-17-8-4-2-1-3-7(8)15(9)14-11/h1-4H,5-6H2,(H2,12,16).
What are the key properties of 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide has a molecular weight of 230.23 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is sourced from PubChem (CID 67050641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).