3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

C18H25N5O — CID 136553253

IUPAC3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(CCc3ccccc3)CC2)nn1
InChIInChI=1S/C18H25N5O/c1-21-15-17(19-20-21)7-8-18(24)23-13-11-22(12-14-23)10-9-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3
InChIKeyYAVTWOHONURTBL-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.13
Rot. Bonds6

About 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 136553253) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID136553253
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(CCc3ccccc3)CC2)nn1
InChIInChI=1S/C18H25N5O/c1-21-15-17(19-20-21)7-8-18(24)23-13-11-22(12-14-23)10-9-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3
InChIKeyYAVTWOHONURTBL-UHFFFAOYSA-N
XLogP1.13
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (CID 136553253) is 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is Cn1cc(CCC(=O)N2CCN(CCc3ccccc3)CC2)nn1.
What is the InChIKey of 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is YAVTWOHONURTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-21-15-17(19-20-21)7-8-18(24)23-13-11-22(12-14-23)10-9-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3.
What are the key properties of 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 136553253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).