[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate

C23H19N5O4 — CID 4054621

IUPAC[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C23H19N5O4/c24-15-18(22-26-25-21-7-2-1-3-12-27(21)22)13-16-8-10-20(11-9-16)32-23(29)17-5-4-6-19(14-17)28(30)31/h4-6,8-11,13-14H,1-3,7,12H2
InChIKeyZHXDKNVIXQNMFW-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.20
Rot. Bonds5

About [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate

[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate (PubChem CID 4054621) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
PubChem CID4054621
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C23H19N5O4/c24-15-18(22-26-25-21-7-2-1-3-12-27(21)22)13-16-8-10-20(11-9-16)32-23(29)17-5-4-6-19(14-17)28(30)31/h4-6,8-11,13-14H,1-3,7,12H2
InChIKeyZHXDKNVIXQNMFW-UHFFFAOYSA-N
XLogP4.20
TPSA123.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate with MolForge

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Related Compounds

[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-chlorobenzoate
CID 6000891
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030
(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-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-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822
(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
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3394380
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
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate
CID 75408580
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate
CID 75408648
(E)-3-[4-[(4-methylphenyl)methoxy]phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 27115487

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate (CID 4054621) is [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate is N#CC(=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate?
The InChIKey is ZHXDKNVIXQNMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c24-15-18(22-26-25-21-7-2-1-3-12-27(21)22)13-16-8-10-20(11-9-16)32-23(29)17-5-4-6-19(14-17)28(30)31/h4-6,8-11,13-14H,1-3,7,12H2.
What are the key properties of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate?
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate has a molecular weight of 429.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 4054621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).