(1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C21H23N5O3S — CID 31769958

IUPAC(1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C21H23N5O3S/c1-17-7-9-19(10-8-17)30(28,29)26-13-11-24(12-14-26)21(27)20-16-25(23-22-20)15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyUGYBSUYEQOXQNX-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.78
Rot. Bonds5

About (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

(1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 31769958) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID31769958
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C21H23N5O3S/c1-17-7-9-19(10-8-17)30(28,29)26-13-11-24(12-14-26)21(27)20-16-25(23-22-20)15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyUGYBSUYEQOXQNX-UHFFFAOYSA-N
XLogP1.78
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 31769958) is (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccccc4)nn3)CC2)cc1.
What is the InChIKey of (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is UGYBSUYEQOXQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-17-7-9-19(10-8-17)30(28,29)26-13-11-24(12-14-26)21(27)20-16-25(23-22-20)15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3.
What are the key properties of (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 425.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 31769958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).