N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide

C12H16N4O2S2 — CID 106338188

IUPACN-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)13-8-5-9-16-11(14-15-12(16)19)10-6-3-2-4-7-10/h2-4,6-7,13H,5,8-9H2,1H3,(H,15,19)
InChIKeyNHLULLJYZGYCEX-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.55
Rot. Bonds6

About N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide

N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide (PubChem CID 106338188) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide
PubChem CID106338188
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC NameN-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)13-8-5-9-16-11(14-15-12(16)19)10-6-3-2-4-7-10/h2-4,6-7,13H,5,8-9H2,1H3,(H,15,19)
InChIKeyNHLULLJYZGYCEX-UHFFFAOYSA-N
XLogP1.55
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide
CID 43546210
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176
1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
CID 18524175
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
(2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 171354302
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
CID 146572071
4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63239871
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 171350707
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide?
The IUPAC name of N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide (CID 106338188) is N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide is CS(=O)(=O)NCCCn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide?
The InChIKey is NHLULLJYZGYCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-20(17,18)13-8-5-9-16-11(14-15-12(16)19)10-6-3-2-4-7-10/h2-4,6-7,13H,5,8-9H2,1H3,(H,15,19).
What are the key properties of N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide?
N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide is sourced from PubChem (CID 106338188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).