3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C22H25N5O — CID 71791882

IUPAC3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2cnnn2-c2ccccc2)CC1
InChIInChI=1S/C22H25N5O/c28-22(12-11-19-7-3-1-4-8-19)26-15-13-25(14-16-26)18-21-17-23-24-27(21)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2
InChIKeySZBGZCDUKALAQT-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.54
Rot. Bonds6

About 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one

3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 71791882) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID71791882
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2cnnn2-c2ccccc2)CC1
InChIInChI=1S/C22H25N5O/c28-22(12-11-19-7-3-1-4-8-19)26-15-13-25(14-16-26)18-21-17-23-24-27(21)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2
InChIKeySZBGZCDUKALAQT-UHFFFAOYSA-N
XLogP2.54
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 71791882) is 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCN(Cc2cnnn2-c2ccccc2)CC1.
What is the InChIKey of 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is SZBGZCDUKALAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c28-22(12-11-19-7-3-1-4-8-19)26-15-13-25(14-16-26)18-21-17-23-24-27(21)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2.
What are the key properties of 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 375.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71791882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).