(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C18H25N5O2 — CID 95126734

IUPAC(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(C)cc1CN1CCN(C(=O)[C@@H](C)n2cncn2)CC1
InChIInChI=1S/C18H25N5O2/c1-14-4-5-17(25-3)16(10-14)11-21-6-8-22(9-7-21)18(24)15(2)23-13-19-12-20-23/h4-5,10,12-13,15H,6-9,11H2,1-3H3/t15-/m1/s1
InChIKeyZUNPRPUNUVAWJU-OAHLLOKOSA-N
MW343.43 g/mol
LogP1.50
Rot. Bonds5

About (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 95126734) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID95126734
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(C)cc1CN1CCN(C(=O)[C@@H](C)n2cncn2)CC1
InChIInChI=1S/C18H25N5O2/c1-14-4-5-17(25-3)16(10-14)11-21-6-8-22(9-7-21)18(24)15(2)23-13-19-12-20-23/h4-5,10,12-13,15H,6-9,11H2,1-3H3/t15-/m1/s1
InChIKeyZUNPRPUNUVAWJU-OAHLLOKOSA-N
XLogP1.50
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 56811628
(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94042818
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 36991296
(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94624231
(2S)-N-ethyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997732
(2S)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8997651
(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 44625195
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34952535
[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 31559920
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60673434

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 95126734) is (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is COc1ccc(C)cc1CN1CCN(C(=O)[C@@H](C)n2cncn2)CC1.
What is the InChIKey of (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is ZUNPRPUNUVAWJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14-4-5-17(25-3)16(10-14)11-21-6-8-22(9-7-21)18(24)15(2)23-13-19-12-20-23/h4-5,10,12-13,15H,6-9,11H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 95126734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).