[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone

C20H20N4O2 — CID 163403457

IUPAC[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C20H20N4O2/c1-14-7-8-16(13-17(14)20(25)24-9-11-26-12-10-24)19-21-18(22-23-19)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22,23)
InChIKeyVHYDGSSMQLDKAV-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.92
Rot. Bonds3

About [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone

[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 163403457) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID163403457
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C20H20N4O2/c1-14-7-8-16(13-17(14)20(25)24-9-11-26-12-10-24)19-21-18(22-23-19)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22,23)
InChIKeyVHYDGSSMQLDKAV-UHFFFAOYSA-N
XLogP2.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone (CID 163403457) is [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone is Cc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1C(=O)N1CCOCC1.
What is the InChIKey of [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is VHYDGSSMQLDKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-7-8-16(13-17(14)20(25)24-9-11-26-12-10-24)19-21-18(22-23-19)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22,23).
What are the key properties of [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone?
[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 348.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163403457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).