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

C17H16F2N4O — CID 6047801

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OC(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C17H16F2N4O/c18-17(19)24-14-7-4-3-6-12(14)10-13(11-20)16-22-21-15-8-2-1-5-9-23(15)16/h3-4,6-7,10,17H,1-2,5,8-9H2/b13-10+
InChIKeyYXGNQIWFFRWNJY-JLHYYAGUSA-N
MW330.34 g/mol
LogP3.67
Rot. Bonds4

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

(E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 6047801) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID6047801
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OC(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C17H16F2N4O/c18-17(19)24-14-7-4-3-6-12(14)10-13(11-20)16-22-21-15-8-2-1-5-9-23(15)16/h3-4,6-7,10,17H,1-2,5,8-9H2/b13-10+
InChIKeyYXGNQIWFFRWNJY-JLHYYAGUSA-N
XLogP3.67
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 6047801) is (E)-3-[2-(difluoromethoxy)phenyl]-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 (E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#C/C(=C\c1ccccc1OC(F)F)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is YXGNQIWFFRWNJY-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H16F2N4O/c18-17(19)24-14-7-4-3-6-12(14)10-13(11-20)16-22-21-15-8-2-1-5-9-23(15)16/h3-4,6-7,10,17H,1-2,5,8-9H2/b13-10+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-[2-(difluoromethoxy)phenyl]-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 330.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-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 6047801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).