N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide

C10H12N4O2S2 — CID 3425381

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4O2S2/c1-18(15,16)14-9-11-10(13-12-9)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,12,13,14)
InChIKeyMXHXVQAHEJGHSW-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.47
Rot. Bonds5

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide (PubChem CID 3425381) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide
PubChem CID3425381
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C10H12N4O2S2/c1-18(15,16)14-9-11-10(13-12-9)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,12,13,14)
InChIKeyMXHXVQAHEJGHSW-UHFFFAOYSA-N
XLogP1.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide (CID 3425381) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide is CS(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The InChIKey is MXHXVQAHEJGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-18(15,16)14-9-11-10(13-12-9)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,12,13,14).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide has a molecular weight of 284.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide is sourced from PubChem (CID 3425381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).