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

C20H17FN4O — CID 9187312

IUPAC(E)-3-[5-(2-fluorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2F)o1)c1nnc2n1CCCCC2
InChIInChI=1S/C20H17FN4O/c21-17-7-4-3-6-16(17)18-10-9-15(26-18)12-14(13-22)20-24-23-19-8-2-1-5-11-25(19)20/h3-4,6-7,9-10,12H,1-2,5,8,11H2/b14-12+
InChIKeyCDLILAXRAIRKDQ-WYMLVPIESA-N
MW348.38 g/mol
LogP4.47
Rot. Bonds3

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

(E)-3-[5-(2-fluorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 9187312) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is (E)-3-[5-(2-fluorophenyl)furan-2-yl]-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-[5-(2-fluorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID9187312
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name(E)-3-[5-(2-fluorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2F)o1)c1nnc2n1CCCCC2
InChIInChI=1S/C20H17FN4O/c21-17-7-4-3-6-16(17)18-10-9-15(26-18)12-14(13-22)20-24-23-19-8-2-1-5-11-25(19)20/h3-4,6-7,9-10,12H,1-2,5,8,11H2/b14-12+
InChIKeyCDLILAXRAIRKDQ-WYMLVPIESA-N
XLogP4.47
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.47
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-[5-(2-fluorophenyl)furan-2-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 (E)-3-[5-(2-fluorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 9187312) is (E)-3-[5-(2-fluorophenyl)furan-2-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 (E)-3-[5-(2-fluorophenyl)furan-2-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 (E)-3-[5-(2-fluorophenyl)furan-2-yl]-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\c1ccc(-c2ccccc2F)o1)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-3-[5-(2-fluorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is CDLILAXRAIRKDQ-WYMLVPIESA-N. The full InChI is InChI=1S/C20H17FN4O/c21-17-7-4-3-6-16(17)18-10-9-15(26-18)12-14(13-22)20-24-23-19-8-2-1-5-11-25(19)20/h3-4,6-7,9-10,12H,1-2,5,8,11H2/b14-12+.
What are the key properties of (E)-3-[5-(2-fluorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-[5-(2-fluorophenyl)furan-2-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 348.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluorophenyl)furan-2-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 9187312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).