1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C17H23N5O — CID 164640692

IUPAC1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESC[C@H]1CN(C(=O)CCCn2cncn2)CCN1c1ccccc1
InChIInChI=1S/C17H23N5O/c1-15-12-20(10-11-22(15)16-6-3-2-4-7-16)17(23)8-5-9-21-14-18-13-19-21/h2-4,6-7,13-15H,5,8-12H2,1H3/t15-/m0/s1
InChIKeyGFYPVPVFQDROGM-HNNXBMFYSA-N
MW313.40 g/mol
LogP1.80
Rot. Bonds5

About 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 164640692) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID164640692
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESC[C@H]1CN(C(=O)CCCn2cncn2)CCN1c1ccccc1
InChIInChI=1S/C17H23N5O/c1-15-12-20(10-11-22(15)16-6-3-2-4-7-16)17(23)8-5-9-21-14-18-13-19-21/h2-4,6-7,13-15H,5,8-12H2,1H3/t15-/m0/s1
InChIKeyGFYPVPVFQDROGM-HNNXBMFYSA-N
XLogP1.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 164640692) is 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is C[C@H]1CN(C(=O)CCCn2cncn2)CCN1c1ccccc1.
What is the InChIKey of 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is GFYPVPVFQDROGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-15-12-20(10-11-22(15)16-6-3-2-4-7-16)17(23)8-5-9-21-14-18-13-19-21/h2-4,6-7,13-15H,5,8-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 313.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 164640692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).