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

C23H22N6O2 — CID 6295563

IUPAC(E)-3-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCN(c1ccccc1)c1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N6O2/c1-27(19-8-4-2-5-9-19)20-12-11-17(15-21(20)29(30)31)14-18(16-24)23-26-25-22-10-6-3-7-13-28(22)23/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3/b18-14+
InChIKeyOZBSSASZKVCASJ-NBVRZTHBSA-N
MW414.47 g/mol
LogP4.74
Rot. Bonds5

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

(E)-3-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 6295563) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-3-[4-(N-methylanilino)-3-nitrophenyl]-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-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID6295563
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(E)-3-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCN(c1ccccc1)c1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N6O2/c1-27(19-8-4-2-5-9-19)20-12-11-17(15-21(20)29(30)31)14-18(16-24)23-26-25-22-10-6-3-7-13-28(22)23/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3/b18-14+
InChIKeyOZBSSASZKVCASJ-NBVRZTHBSA-N
XLogP4.74
TPSA100.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(N-methylanilino)-3-nitrophenyl]-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-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 6295563) is (E)-3-[4-(N-methylanilino)-3-nitrophenyl]-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-[4-(N-methylanilino)-3-nitrophenyl]-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-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is CN(c1ccccc1)c1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is OZBSSASZKVCASJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-27(19-8-4-2-5-9-19)20-12-11-17(15-21(20)29(30)31)14-18(16-24)23-26-25-22-10-6-3-7-13-28(22)23/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3/b18-14+.
What are the key properties of (E)-3-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-[4-(N-methylanilino)-3-nitrophenyl]-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 414.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(N-methylanilino)-3-nitrophenyl]-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 6295563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).