3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C18H18N4O2 — CID 5046670

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCCO2)c1nnc2n1CCCCC2
InChIInChI=1S/C18H18N4O2/c19-12-14(18-21-20-17-4-2-1-3-7-22(17)18)10-13-5-6-15-16(11-13)24-9-8-23-15/h5-6,10-11H,1-4,7-9H2
InChIKeyNBGISVBZAXPCCF-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.84
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 5046670) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID5046670
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCCO2)c1nnc2n1CCCCC2
InChIInChI=1S/C18H18N4O2/c19-12-14(18-21-20-17-4-2-1-3-7-22(17)18)10-13-5-6-15-16(11-13)24-9-8-23-15/h5-6,10-11H,1-4,7-9H2
InChIKeyNBGISVBZAXPCCF-UHFFFAOYSA-N
XLogP2.84
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 5046670) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#CC(=Cc1ccc2c(c1)OCCO2)c1nnc2n1CCCCC2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is NBGISVBZAXPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-12-14(18-21-20-17-4-2-1-3-7-22(17)18)10-13-5-6-15-16(11-13)24-9-8-23-15/h5-6,10-11H,1-4,7-9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 322.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 5046670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).