[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

C25H24N4O3 — CID 3394380

IUPAC[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
SMILESCOc1cc(C=C(C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24N4O3/c1-17-7-10-19(11-8-17)25(30)32-21-12-9-18(15-22(21)31-2)14-20(16-26)24-28-27-23-6-4-3-5-13-29(23)24/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyMYNURCNZRZAWRT-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.60
Rot. Bonds5

About [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

[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 (PubChem CID 3394380) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 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]-2-methoxyphenyl] 4-methylbenzoate.

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]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID3394380
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name[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
SMILESCOc1cc(C=C(C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24N4O3/c1-17-7-10-19(11-8-17)25(30)32-21-12-9-18(15-22(21)31-2)14-20(16-26)24-28-27-23-6-4-3-5-13-29(23)24/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyMYNURCNZRZAWRT-UHFFFAOYSA-N
XLogP4.60
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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]-2-methoxyphenyl] 4-methylbenzoate with MolForge

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Related Compounds

[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
[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
[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-morpholin-4-ylsulfonylbenzoate
CID 75408647
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 75408731
(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
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate
CID 3657415
(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
(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
(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
3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 3324776
(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

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]-2-methoxyphenyl] 4-methylbenzoate?
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]-2-methoxyphenyl] 4-methylbenzoate (CID 3394380) is [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.
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]-2-methoxyphenyl] 4-methylbenzoate?
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]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C=C(C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(C)cc1.
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]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is MYNURCNZRZAWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17-7-10-19(11-8-17)25(30)32-21-12-9-18(15-22(21)31-2)14-20(16-26)24-28-27-23-6-4-3-5-13-29(23)24/h7-12,14-15H,3-6,13H2,1-2H3.
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]-2-methoxyphenyl] 4-methylbenzoate?
[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 has a molecular weight of 428.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 3394380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).