1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

C18H25N5O3S — CID 6499855

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C18H25N5O3S/c1-14(13-23-16(3)19-15(2)20-23)18(24)21-9-11-22(12-10-21)27(25,26)17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3
InChIKeyRQFQSSBCFWJVMR-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.06
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (PubChem CID 6499855) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
PubChem CID6499855
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C18H25N5O3S/c1-14(13-23-16(3)19-15(2)20-23)18(24)21-9-11-22(12-10-21)27(25,26)17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3
InChIKeyRQFQSSBCFWJVMR-UHFFFAOYSA-N
XLogP1.06
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (CID 6499855) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is Cc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The InChIKey is RQFQSSBCFWJVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-14(13-23-16(3)19-15(2)20-23)18(24)21-9-11-22(12-10-21)27(25,26)17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one has a molecular weight of 391.50 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 6499855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).