5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole

C23H18ClN5O2S2 — CID 59631791

IUPAC5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CC4=NN=NC4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H18ClN5O2S2/c1-33(30,31)18-6-4-5-15(11-18)22-9-10-23(32-22)21-13-16(12-17-14-25-28-26-17)27-29(21)20-8-3-2-7-19(20)24/h2-11,13H,12,14H2,1H3
InChIKeyWNCHJZDLPBJNMK-UHFFFAOYSA-N
MW496.02 g/mol
LogP5.69
Rot. Bonds6

About 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole

5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole (PubChem CID 59631791) has the molecular formula C23H18ClN5O2S2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole.

Molecular Properties

Compound Name5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole
PubChem CID59631791
Molecular FormulaC23H18ClN5O2S2
Molecular Weight496.02 g/mol
Exact Mass495.06
IUPAC Name5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CC4=NN=NC4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H18ClN5O2S2/c1-33(30,31)18-6-4-5-15(11-18)22-9-10-23(32-22)21-13-16(12-17-14-25-28-26-17)27-29(21)20-8-3-2-7-19(20)24/h2-11,13H,12,14H2,1H3
InChIKeyWNCHJZDLPBJNMK-UHFFFAOYSA-N
XLogP5.69
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
CID 68656182
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine
CID 59632889
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine
CID 59632971
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
CID 59631744
(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine
CID 68655824
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine
CID 68655639
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine
CID 59631639
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole
CID 90718945
1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
CID 59633229
methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate
CID 59633433
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 59631863

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole?
The IUPAC name of 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole (CID 59631791) is 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole.
What is the SMILES notation for 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole?
The canonical SMILES for 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CC4=NN=NC4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole?
The InChIKey is WNCHJZDLPBJNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S2/c1-33(30,31)18-6-4-5-15(11-18)22-9-10-23(32-22)21-13-16(12-17-14-25-28-26-17)27-29(21)20-8-3-2-7-19(20)24/h2-11,13H,12,14H2,1H3.
What are the key properties of 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole?
5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole has a molecular weight of 496.02 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole is sourced from PubChem (CID 59631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).