(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C17H23N5O — CID 94042818

IUPAC(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1cccc(CN2CCN(C(=O)[C@H](C)n3cncn3)CC2)c1
InChIInChI=1S/C17H23N5O/c1-14-4-3-5-16(10-14)11-20-6-8-21(9-7-20)17(23)15(2)22-13-18-12-19-22/h3-5,10,12-13,15H,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeyXVDYSDWHZBLYSC-HNNXBMFYSA-N
MW313.41 g/mol
LogP1.49
Rot. Bonds4

About (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 94042818) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID94042818
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1cccc(CN2CCN(C(=O)[C@H](C)n3cncn3)CC2)c1
InChIInChI=1S/C17H23N5O/c1-14-4-3-5-16(10-14)11-20-6-8-21(9-7-20)17(23)15(2)22-13-18-12-19-22/h3-5,10,12-13,15H,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeyXVDYSDWHZBLYSC-HNNXBMFYSA-N
XLogP1.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536443
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95126734
(2R)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044311
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824808
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94624231

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 94042818) is (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is Cc1cccc(CN2CCN(C(=O)[C@H](C)n3cncn3)CC2)c1.
What is the InChIKey of (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XVDYSDWHZBLYSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-14-4-3-5-16(10-14)11-20-6-8-21(9-7-20)17(23)15(2)22-13-18-12-19-22/h3-5,10,12-13,15H,6-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 313.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 94042818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).