(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

C24H24N4O — CID 27115487

IUPAC(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
SMILESCc1ccc(COc2ccc(/C=C(\C#N)c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C24H24N4O/c1-18-6-8-20(9-7-18)17-29-22-12-10-19(11-13-22)15-21(16-25)24-27-26-23-5-3-2-4-14-28(23)24/h6-13,15H,2-5,14,17H2,1H3/b21-15+
InChIKeyDSKLCWOUVLLEIT-RCCKNPSSSA-N
MW384.48 g/mol
LogP4.96
Rot. Bonds5

About (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

(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 (PubChem CID 27115487) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27115487
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(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
SMILESCc1ccc(COc2ccc(/C=C(\C#N)c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C24H24N4O/c1-18-6-8-20(9-7-18)17-29-22-12-10-19(11-13-22)15-21(16-25)24-27-26-23-5-3-2-4-14-28(23)24/h6-13,15H,2-5,14,17H2,1H3/b21-15+
InChIKeyDSKLCWOUVLLEIT-RCCKNPSSSA-N
XLogP4.96
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
CID 135576433
(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
[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
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
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
[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
(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 8863058
[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
(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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(COc2ccc(/C=C(\C#N)c3nnc4n3CCCCC4)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is DSKLCWOUVLLEIT-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H24N4O/c1-18-6-8-20(9-7-18)17-29-22-12-10-19(11-13-22)15-21(16-25)24-27-26-23-5-3-2-4-14-28(23)24/h6-13,15H,2-5,14,17H2,1H3/b21-15+.
What are the key properties of (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?
(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 has a molecular weight of 384.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27115487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).