3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one

C18H21N7O2 — CID 119062299

IUPAC3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(-c2noc(CCC(=O)N3CCN(c4ncn[nH]4)CC3)n2)c1
InChIInChI=1S/C18H21N7O2/c1-13-3-2-4-14(11-13)17-21-15(27-23-17)5-6-16(26)24-7-9-25(10-8-24)18-19-12-20-22-18/h2-4,11-12H,5-10H2,1H3,(H,19,20,22)
InChIKeyUMHQFLUIYXJGEJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.44
Rot. Bonds5

About 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one

3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 119062299) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
PubChem CID119062299
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(-c2noc(CCC(=O)N3CCN(c4ncn[nH]4)CC3)n2)c1
InChIInChI=1S/C18H21N7O2/c1-13-3-2-4-14(11-13)17-21-15(27-23-17)5-6-16(26)24-7-9-25(10-8-24)18-19-12-20-22-18/h2-4,11-12H,5-10H2,1H3,(H,19,20,22)
InChIKeyUMHQFLUIYXJGEJ-UHFFFAOYSA-N
XLogP1.44
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one (CID 119062299) is 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one is Cc1cccc(-c2noc(CCC(=O)N3CCN(c4ncn[nH]4)CC3)n2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is UMHQFLUIYXJGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-13-3-2-4-14(11-13)17-21-15(27-23-17)5-6-16(26)24-7-9-25(10-8-24)18-19-12-20-22-18/h2-4,11-12H,5-10H2,1H3,(H,19,20,22).
What are the key properties of 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 367.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119062299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).