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

C30H28N4O2 — CID 6089627

IUPAC(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C30H28N4O2/c31-20-26(30-33-32-29-14-8-3-9-17-34(29)30)18-25-15-16-27(35-21-23-10-4-1-5-11-23)28(19-25)36-22-24-12-6-2-7-13-24/h1-2,4-7,10-13,15-16,18-19H,3,8-9,14,17,21-22H2/b26-18+
InChIKeyJDVGUNBXMMVELI-NLRVBDNBSA-N
MW476.58 g/mol
LogP6.23
Rot. Bonds8

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

(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 6089627) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (E)-3-[3,4-bis(phenylmethoxy)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-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID6089627
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C30H28N4O2/c31-20-26(30-33-32-29-14-8-3-9-17-34(29)30)18-25-15-16-27(35-21-23-10-4-1-5-11-23)28(19-25)36-22-24-12-6-2-7-13-24/h1-2,4-7,10-13,15-16,18-19H,3,8-9,14,17,21-22H2/b26-18+
InChIKeyJDVGUNBXMMVELI-NLRVBDNBSA-N
XLogP6.23
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3,4-bis(phenylmethoxy)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-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 6089627) is (E)-3-[3,4-bis(phenylmethoxy)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-[3,4-bis(phenylmethoxy)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-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is JDVGUNBXMMVELI-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H28N4O2/c31-20-26(30-33-32-29-14-8-3-9-17-34(29)30)18-25-15-16-27(35-21-23-10-4-1-5-11-23)28(19-25)36-22-24-12-6-2-7-13-24/h1-2,4-7,10-13,15-16,18-19H,3,8-9,14,17,21-22H2/b26-18+.
What are the key properties of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-[3,4-bis(phenylmethoxy)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 476.58 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(phenylmethoxy)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 6089627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).