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

C16H14F2N4 — CID 8863070

IUPAC(E)-3-(3,4-difluorophenyl)-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(F)c(F)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H14F2N4/c17-13-6-5-11(9-14(13)18)8-12(10-19)16-21-20-15-4-2-1-3-7-22(15)16/h5-6,8-9H,1-4,7H2/b12-8+
InChIKeyFLGCOFIYQNYELL-XYOKQWHBSA-N
MW300.31 g/mol
LogP3.35
Rot. Bonds2

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

(E)-3-(3,4-difluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 8863070) has the molecular formula C16H14F2N4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID8863070
Molecular FormulaC16H14F2N4
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(E)-3-(3,4-difluorophenyl)-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(F)c(F)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H14F2N4/c17-13-6-5-11(9-14(13)18)8-12(10-19)16-21-20-15-4-2-1-3-7-22(15)16/h5-6,8-9H,1-4,7H2/b12-8+
InChIKeyFLGCOFIYQNYELL-XYOKQWHBSA-N
XLogP3.35
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135878188
(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
CID 135576433
3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 76862590
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
(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 51167037
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 51167039
(E)-3-(4-ethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6274410
(E)-3-(2,6-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6113284
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135776600
(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 8863058
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 8863070) is (E)-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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(F)c(F)c1)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is FLGCOFIYQNYELL-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H14F2N4/c17-13-6-5-11(9-14(13)18)8-12(10-19)16-21-20-15-4-2-1-3-7-22(15)16/h5-6,8-9H,1-4,7H2/b12-8+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-(3,4-difluorophenyl)-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 300.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-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 8863070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).