3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide

C17H18N4O2S2 — CID 3745836

IUPAC3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc(SCc3ccccc3C)n[nH]2)c1
InChIInChI=1S/C17H18N4O2S2/c1-12-6-5-9-15(10-12)25(22,23)21-16-18-17(20-19-16)24-11-14-8-4-3-7-13(14)2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyYEKSEYANKUXRDH-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.51
Rot. Bonds6

About 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide

3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (PubChem CID 3745836) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
PubChem CID3745836
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc(SCc3ccccc3C)n[nH]2)c1
InChIInChI=1S/C17H18N4O2S2/c1-12-6-5-9-15(10-12)25(22,23)21-16-18-17(20-19-16)24-11-14-8-4-3-7-13(14)2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyYEKSEYANKUXRDH-UHFFFAOYSA-N
XLogP3.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (CID 3745836) is 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2nc(SCc3ccccc3C)n[nH]2)c1.
What is the InChIKey of 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The InChIKey is YEKSEYANKUXRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-12-6-5-9-15(10-12)25(22,23)21-16-18-17(20-19-16)24-11-14-8-4-3-7-13(14)2/h3-10H,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide has a molecular weight of 374.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 3745836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).