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

C16H21N5O3S — CID 126793479

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncn[nH]3)CC2)cc1
InChIInChI=1S/C16H21N5O3S/c1-13-2-4-14(5-3-13)25(23,24)21-10-8-20(9-11-21)16(22)7-6-15-17-12-18-19-15/h2-5,12H,6-11H2,1H3,(H,17,18,19)
InChIKeyZLJUVVALKIYCDH-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.58
Rot. Bonds5

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

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one (PubChem CID 126793479) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
PubChem CID126793479
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncn[nH]3)CC2)cc1
InChIInChI=1S/C16H21N5O3S/c1-13-2-4-14(5-3-13)25(23,24)21-10-8-20(9-11-21)16(22)7-6-15-17-12-18-19-15/h2-5,12H,6-11H2,1H3,(H,17,18,19)
InChIKeyZLJUVVALKIYCDH-UHFFFAOYSA-N
XLogP0.58
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one (CID 126793479) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncn[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The InChIKey is ZLJUVVALKIYCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-13-2-4-14(5-3-13)25(23,24)21-10-8-20(9-11-21)16(22)7-6-15-17-12-18-19-15/h2-5,12H,6-11H2,1H3,(H,17,18,19).
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one has a molecular weight of 363.44 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one is sourced from PubChem (CID 126793479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).