[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone

C27H24N6O2 — CID 44516968

IUPAC[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3n[nH]c(-c4ccccc4)n3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C27H24N6O2/c1-35-24-13-11-22(19-21(24)10-12-23-9-5-6-14-28-23)26(34)32-15-17-33(18-16-32)27-29-25(30-31-27)20-7-3-2-4-8-20/h2-9,11,13-14,19H,15-18H2,1H3,(H,29,30,31)
InChIKeyDARNEQVJIAQOJF-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.24
Rot. Bonds4

About [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone (PubChem CID 44516968) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
PubChem CID44516968
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3n[nH]c(-c4ccccc4)n3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C27H24N6O2/c1-35-24-13-11-22(19-21(24)10-12-23-9-5-6-14-28-23)26(34)32-15-17-33(18-16-32)27-29-25(30-31-27)20-7-3-2-4-8-20/h2-9,11,13-14,19H,15-18H2,1H3,(H,29,30,31)
InChIKeyDARNEQVJIAQOJF-UHFFFAOYSA-N
XLogP3.24
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone (CID 44516968) is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3n[nH]c(-c4ccccc4)n3)CC2)cc1C#Cc1ccccn1.
What is the InChIKey of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
The InChIKey is DARNEQVJIAQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-35-24-13-11-22(19-21(24)10-12-23-9-5-6-14-28-23)26(34)32-15-17-33(18-16-32)27-29-25(30-31-27)20-7-3-2-4-8-20/h2-9,11,13-14,19H,15-18H2,1H3,(H,29,30,31).
What are the key properties of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone has a molecular weight of 464.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 44516968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).