1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone

C25H26ClN5O4 — CID 87053626

IUPAC1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)c1
InChIInChI=1S/C25H26ClN5O4/c1-17-3-2-4-20(13-17)34-16-23(32)29-9-11-30(12-10-29)25(33)24-21-15-35-22(14-31(21)28-27-24)18-5-7-19(26)8-6-18/h2-8,13,22H,9-12,14-16H2,1H3
InChIKeyUNYZNHAOJVFNTK-UHFFFAOYSA-N
MW495.97 g/mol
LogP2.87
Rot. Bonds5

About 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone

1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 87053626) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID87053626
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)c1
InChIInChI=1S/C25H26ClN5O4/c1-17-3-2-4-20(13-17)34-16-23(32)29-9-11-30(12-10-29)25(33)24-21-15-35-22(14-31(21)28-27-24)18-5-7-19(26)8-6-18/h2-8,13,22H,9-12,14-16H2,1H3
InChIKeyUNYZNHAOJVFNTK-UHFFFAOYSA-N
XLogP2.87
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (CID 87053626) is 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)c1.
What is the InChIKey of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is UNYZNHAOJVFNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-17-3-2-4-20(13-17)34-16-23(32)29-9-11-30(12-10-29)25(33)24-21-15-35-22(14-31(21)28-27-24)18-5-7-19(26)8-6-18/h2-8,13,22H,9-12,14-16H2,1H3.
What are the key properties of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 495.97 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 87053626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).