N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide

C12H16N4O2S2 — CID 47772818

IUPACN-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCSc1nncn1-c1ccccc1
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)14-8-5-9-19-12-15-13-10-16(12)11-6-3-2-4-7-11/h2-4,6-7,10,14H,5,8-9H2,1H3
InChIKeyWIVHSWYNGHMFSI-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.30
Rot. Bonds7

About N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide

N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide (PubChem CID 47772818) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide
PubChem CID47772818
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC NameN-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCSc1nncn1-c1ccccc1
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)14-8-5-9-19-12-15-13-10-16(12)11-6-3-2-4-7-11/h2-4,6-7,10,14H,5,8-9H2,1H3
InChIKeyWIVHSWYNGHMFSI-UHFFFAOYSA-N
XLogP1.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662774
4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 55321628
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
N-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 56712267
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
CID 8787346
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012
1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159686377

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide (CID 47772818) is N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide is CS(=O)(=O)NCCCSc1nncn1-c1ccccc1.
What is the InChIKey of N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide?
The InChIKey is WIVHSWYNGHMFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-20(17,18)14-8-5-9-19-12-15-13-10-16(12)11-6-3-2-4-7-11/h2-4,6-7,10,14H,5,8-9H2,1H3.
What are the key properties of N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide?
N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]methanesulfonamide is sourced from PubChem (CID 47772818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).