[4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

C25H23N5O3S — CID 2125711

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H23N5O3S/c31-25(28-16-18-29(19-17-28)34(32,33)22-14-8-3-9-15-22)23-26-24(20-10-4-1-5-11-20)30(27-23)21-12-6-2-7-13-21/h1-15H,16-19H2
InChIKeyIACJPEKDDUMOQJ-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.08
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 2125711) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
PubChem CID2125711
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H23N5O3S/c31-25(28-16-18-29(19-17-28)34(32,33)22-14-8-3-9-15-22)23-26-24(20-10-4-1-5-11-20)30(27-23)21-12-6-2-7-13-21/h1-15H,16-19H2
InChIKeyIACJPEKDDUMOQJ-UHFFFAOYSA-N
XLogP3.08
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (CID 2125711) is [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is IACJPEKDDUMOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-25(28-16-18-29(19-17-28)34(32,33)22-14-8-3-9-15-22)23-26-24(20-10-4-1-5-11-20)30(27-23)21-12-6-2-7-13-21/h1-15H,16-19H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 473.56 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 2125711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).