3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole

C17H17N3O4S2 — CID 136541420

IUPAC3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(S(=O)(=O)Cc3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-12-3-7-14(8-4-12)16-18-17(20-19-16)26(23,24)11-13-5-9-15(10-6-13)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19,20)
InChIKeyQBLWGEVSYNXEGK-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.16
Rot. Bonds5

About 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole

3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 136541420) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID136541420
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(S(=O)(=O)Cc3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-12-3-7-14(8-4-12)16-18-17(20-19-16)26(23,24)11-13-5-9-15(10-6-13)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19,20)
InChIKeyQBLWGEVSYNXEGK-UHFFFAOYSA-N
XLogP2.16
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazole
CID 726128
[3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 82487034
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
2-benzylsulfonyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1H-imidazole
CID 18463533
4-[(4-methylphenyl)methylsulfonyl]-1H-pyrazol-5-amine
CID 68865421
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-[2-(4-fluorophenyl)ethyl]-6-(4-methylsulfonylphenyl)pyrazine
CID 167640304
ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 143974565
[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane
CID 123397900
[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79600441

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 136541420) is 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole is Cc1ccc(-c2n[nH]c(S(=O)(=O)Cc3ccc(S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is QBLWGEVSYNXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-12-3-7-14(8-4-12)16-18-17(20-19-16)26(23,24)11-13-5-9-15(10-6-13)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19,20).
What are the key properties of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 391.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 136541420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).