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

C24H32N4O — CID 135776600

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)c2nnc3n2CCCCC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H32N4O/c1-23(2,3)18-13-16(14-19(21(18)29)24(4,5)6)12-17(15-25)22-27-26-20-10-8-7-9-11-28(20)22/h12-14,29H,7-11H2,1-6H3/b17-12+
InChIKeyFOZBTXVUGOFNNC-SFQUDFHCSA-N
MW392.55 g/mol
LogP5.37
Rot. Bonds2

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

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 135776600) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-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-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID135776600
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)c2nnc3n2CCCCC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H32N4O/c1-23(2,3)18-13-16(14-19(21(18)29)24(4,5)6)12-17(15-25)22-27-26-20-10-8-7-9-11-28(20)22/h12-14,29H,7-11H2,1-6H3/b17-12+
InChIKeyFOZBTXVUGOFNNC-SFQUDFHCSA-N
XLogP5.37
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-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-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 135776600) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-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-(3,5-ditert-butyl-4-hydroxyphenyl)-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-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)c2nnc3n2CCCCC3)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is FOZBTXVUGOFNNC-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H32N4O/c1-23(2,3)18-13-16(14-19(21(18)29)24(4,5)6)12-17(15-25)22-27-26-20-10-8-7-9-11-28(20)22/h12-14,29H,7-11H2,1-6H3/b17-12+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-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 392.55 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-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 135776600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).