1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

C19H17F3N6O4S — CID 55681236

IUPAC1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)n2)cc1
InChIInChI=1S/C19H17F3N6O4S/c20-15-5-6-16(18(22)17(15)21)33(31,32)27-9-7-25(8-10-27)12-26-11-23-19(24-26)13-1-3-14(4-2-13)28(29)30/h1-6,11H,7-10,12H2
InChIKeyWMQBSFZSPPPURU-UHFFFAOYSA-N
MW482.44 g/mol
LogP2.23
Rot. Bonds6

About 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (PubChem CID 55681236) has the molecular formula C19H17F3N6O4S and a molecular weight of 482.44 g/mol. Its IUPAC name is 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
PubChem CID55681236
Molecular FormulaC19H17F3N6O4S
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Name1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)n2)cc1
InChIInChI=1S/C19H17F3N6O4S/c20-15-5-6-16(18(22)17(15)21)33(31,32)27-9-7-25(8-10-27)12-26-11-23-19(24-26)13-1-3-14(4-2-13)28(29)30/h1-6,11H,7-10,12H2
InChIKeyWMQBSFZSPPPURU-UHFFFAOYSA-N
XLogP2.23
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
CID 60524272
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 55681109
3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 122157219
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617747
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 47073574
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (CID 55681236) is 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(-c2ncn(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)n2)cc1.
What is the InChIKey of 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The InChIKey is WMQBSFZSPPPURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O4S/c20-15-5-6-16(18(22)17(15)21)33(31,32)27-9-7-25(8-10-27)12-26-11-23-19(24-26)13-1-3-14(4-2-13)28(29)30/h1-6,11H,7-10,12H2.
What are the key properties of 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine has a molecular weight of 482.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 55681236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).