N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide

C17H25N5O3S2 — CID 56529205

IUPACN-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H25N5O3S2/c1-14-4-6-15(7-5-14)22-16(21-8-10-25-11-9-21)19-20-17(22)26-12-3-13-27(23,24)18-2/h4-7,18H,3,8-13H2,1-2H3
InChIKeyJXHNFHCOZSMNIB-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.44
Rot. Bonds8

About N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide

N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide (PubChem CID 56529205) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
PubChem CID56529205
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC NameN-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H25N5O3S2/c1-14-4-6-15(7-5-14)22-16(21-8-10-25-11-9-21)19-20-17(22)26-12-3-13-27(23,24)18-2/h4-7,18H,3,8-13H2,1-2H3
InChIKeyJXHNFHCOZSMNIB-UHFFFAOYSA-N
XLogP1.44
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56528995
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 60561451
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
1-(4-bromophenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 35279850
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280258
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618869
N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46608946
N-[2-(difluoromethoxy)phenyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280021
N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55459813
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46608924

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
The IUPAC name of N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide (CID 56529205) is N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide.
What is the SMILES notation for N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
The canonical SMILES for N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide is CNS(=O)(=O)CCCSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1.
What is the InChIKey of N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
The InChIKey is JXHNFHCOZSMNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-14-4-6-15(7-5-14)22-16(21-8-10-25-11-9-21)19-20-17(22)26-12-3-13-27(23,24)18-2/h4-7,18H,3,8-13H2,1-2H3.
What are the key properties of N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide?
N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide has a molecular weight of 411.55 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide is sourced from PubChem (CID 56529205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).