(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C27H26N6O — CID 6000010

IUPAC(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H26N6O/c1-20-17-22(21(2)32(20)24-9-5-3-6-10-24)18-23(19-28)26-29-30-27(31-13-15-34-16-14-31)33(26)25-11-7-4-8-12-25/h3-12,17-18H,13-16H2,1-2H3/b23-18+
InChIKeyJQXSNNNVMQBHEV-PTGBLXJZSA-N
MW450.55 g/mol
LogP4.58
Rot. Bonds5

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 6000010) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID6000010
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H26N6O/c1-20-17-22(21(2)32(20)24-9-5-3-6-10-24)18-23(19-28)26-29-30-27(31-13-15-34-16-14-31)33(26)25-11-7-4-8-12-25/h3-12,17-18H,13-16H2,1-2H3/b23-18+
InChIKeyJQXSNNNVMQBHEV-PTGBLXJZSA-N
XLogP4.58
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 6000010) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is JQXSNNNVMQBHEV-PTGBLXJZSA-N. The full InChI is InChI=1S/C27H26N6O/c1-20-17-22(21(2)32(20)24-9-5-3-6-10-24)18-23(19-28)26-29-30-27(31-13-15-34-16-14-31)33(26)25-11-7-4-8-12-25/h3-12,17-18H,13-16H2,1-2H3/b23-18+.
What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 450.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 6000010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).