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

C16H21N5O3S — CID 2237430

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1
InChIInChI=1S/C16H21N5O3S/c1-14-2-4-15(5-3-14)25(23,24)21-10-8-19(9-11-21)16(22)6-7-20-13-17-12-18-20/h2-5,12-13H,6-11H2,1H3
InChIKeyCMGWPPJZVLSBGB-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.51
Rot. Bonds5

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

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 2237430) 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-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID2237430
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1
InChIInChI=1S/C16H21N5O3S/c1-14-2-4-15(5-3-14)25(23,24)21-10-8-19(9-11-21)16(22)6-7-20-13-17-12-18-20/h2-5,12-13H,6-11H2,1H3
InChIKeyCMGWPPJZVLSBGB-UHFFFAOYSA-N
XLogP0.51
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 2237430) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is CMGWPPJZVLSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-14-2-4-15(5-3-14)25(23,24)21-10-8-19(9-11-21)16(22)6-7-20-13-17-12-18-20/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 363.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 2237430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).