N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide

C19H22N4O2S2 — CID 6489582

IUPACN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(SCc3ccccc3)n2C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-15-8-10-17(11-9-15)27(24,25)20-13-12-18-21-22-19(23(18)2)26-14-16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3
InChIKeyNBFRPXFETYKXQH-UHFFFAOYSA-N
MW402.55 g/mol
LogP2.94
Rot. Bonds8

About N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide

N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 6489582) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID6489582
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(SCc3ccccc3)n2C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-15-8-10-17(11-9-15)27(24,25)20-13-12-18-21-22-19(23(18)2)26-14-16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3
InChIKeyNBFRPXFETYKXQH-UHFFFAOYSA-N
XLogP2.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide (CID 6489582) is N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nnc(SCc3ccccc3)n2C)cc1.
What is the InChIKey of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is NBFRPXFETYKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-15-8-10-17(11-9-15)27(24,25)20-13-12-18-21-22-19(23(18)2)26-14-16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3.
What are the key properties of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 402.55 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6489582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).