[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

C23H19ClN4O2 — CID 6000891

IUPAC[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
SMILESN#C/C(=C\c1ccc(OC(=O)c2ccccc2Cl)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C23H19ClN4O2/c24-20-7-4-3-6-19(20)23(29)30-18-11-9-16(10-12-18)14-17(15-25)22-27-26-21-8-2-1-5-13-28(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2/b17-14+
InChIKeyXBVQVLUHUHLUOT-SAPNQHFASA-N
MW418.88 g/mol
LogP4.94
Rot. Bonds4

About [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

[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 (PubChem CID 6000891) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6000891
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name[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
SMILESN#C/C(=C\c1ccc(OC(=O)c2ccccc2Cl)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C23H19ClN4O2/c24-20-7-4-3-6-19(20)23(29)30-18-11-9-16(10-12-18)14-17(15-25)22-27-26-21-8-2-1-5-13-28(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2/b17-14+
InChIKeyXBVQVLUHUHLUOT-SAPNQHFASA-N
XLogP4.94
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N#C/C(=C\c1ccc(OC(=O)c2ccccc2Cl)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of [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?
The InChIKey is XBVQVLUHUHLUOT-SAPNQHFASA-N. The full InChI is InChI=1S/C23H19ClN4O2/c24-20-7-4-3-6-19(20)23(29)30-18-11-9-16(10-12-18)14-17(15-25)22-27-26-21-8-2-1-5-13-28(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2/b17-14+.
What are the key properties of [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?
[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 has a molecular weight of 418.88 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6000891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).