(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile

C17H18N4O2 — CID 135439860

IUPAC(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C17H18N4O2/c18-11-14(15(22)12-23-13-7-3-1-4-8-13)17-20-19-16-9-5-2-6-10-21(16)17/h1,3-4,7-8,22H,2,5-6,9-10,12H2/b15-14-
InChIKeyZDFIAPSOOAXTIB-PFONDFGASA-N
MW310.36 g/mol
LogP2.88
Rot. Bonds4

About (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile

(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile (PubChem CID 135439860) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
PubChem CID135439860
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C17H18N4O2/c18-11-14(15(22)12-23-13-7-3-1-4-8-13)17-20-19-16-9-5-2-6-10-21(16)17/h1,3-4,7-8,22H,2,5-6,9-10,12H2/b15-14-
InChIKeyZDFIAPSOOAXTIB-PFONDFGASA-N
XLogP2.88
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile (CID 135439860) is (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile is N#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2.
What is the InChIKey of (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The InChIKey is ZDFIAPSOOAXTIB-PFONDFGASA-N. The full InChI is InChI=1S/C17H18N4O2/c18-11-14(15(22)12-23-13-7-3-1-4-8-13)17-20-19-16-9-5-2-6-10-21(16)17/h1,3-4,7-8,22H,2,5-6,9-10,12H2/b15-14-.
What are the key properties of (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile has a molecular weight of 310.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile is sourced from PubChem (CID 135439860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).