[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

C20H18F2N6O5S — CID 55515876

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18F2N6O5S/c1-13-19(23-24-27(13)14-3-2-4-15(11-14)28(30)31)20(29)25-7-9-26(10-8-25)34(32,33)16-5-6-17(21)18(22)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyWKRRIOGPNHJPSC-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.91
Rot. Bonds5

About [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (PubChem CID 55515876) has the molecular formula C20H18F2N6O5S and a molecular weight of 492.46 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
PubChem CID55515876
Molecular FormulaC20H18F2N6O5S
Molecular Weight492.46 g/mol
Exact Mass492.10
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18F2N6O5S/c1-13-19(23-24-27(13)14-3-2-4-15(11-14)28(30)31)20(29)25-7-9-26(10-8-25)34(32,33)16-5-6-17(21)18(22)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyWKRRIOGPNHJPSC-UHFFFAOYSA-N
XLogP1.91
TPSA131.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55516329
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55883188
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 31858108
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (CID 55515876) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The InChIKey is WKRRIOGPNHJPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O5S/c1-13-19(23-24-27(13)14-3-2-4-15(11-14)28(30)31)20(29)25-7-9-26(10-8-25)34(32,33)16-5-6-17(21)18(22)12-16/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone has a molecular weight of 492.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 55515876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).