[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

C20H20FN5O3S — CID 162659089

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20FN5O3S/c21-17-8-6-16(7-9-17)14-25-15-19(22-23-25)20(27)24-10-12-26(13-11-24)30(28,29)18-4-2-1-3-5-18/h1-9,15H,10-14H2
InChIKeyHQZYXJDYMGHROB-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.61
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (PubChem CID 162659089) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
PubChem CID162659089
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20FN5O3S/c21-17-8-6-16(7-9-17)14-25-15-19(22-23-25)20(27)24-10-12-26(13-11-24)30(28,29)18-4-2-1-3-5-18/h1-9,15H,10-14H2
InChIKeyHQZYXJDYMGHROB-UHFFFAOYSA-N
XLogP1.61
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.61
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-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (CID 162659089) is [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The InChIKey is HQZYXJDYMGHROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c21-17-8-6-16(7-9-17)14-25-15-19(22-23-25)20(27)24-10-12-26(13-11-24)30(28,29)18-4-2-1-3-5-18/h1-9,15H,10-14H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone has a molecular weight of 429.48 g/mol, XLogP of 1.61, 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-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 162659089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).