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

C15H18N4O3S2 — CID 51318267

IUPACN-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1nncn1C1CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C15H18N4O3S2/c1-10(23-15-17-16-9-19(15)13-7-8-13)14(20)11-3-5-12(6-4-11)18-24(2,21)22/h3-6,9-10,13,18H,7-8H2,1-2H3
InChIKeyFOJRAXICUJOIMY-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.35
Rot. Bonds7

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

N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (PubChem CID 51318267) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
PubChem CID51318267
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC NameN-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1nncn1C1CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C15H18N4O3S2/c1-10(23-15-17-16-9-19(15)13-7-8-13)14(20)11-3-5-12(6-4-11)18-24(2,21)22/h3-6,9-10,13,18H,7-8H2,1-2H3
InChIKeyFOJRAXICUJOIMY-UHFFFAOYSA-N
XLogP2.35
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 43023340
N-[4-[(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40953335
N-[3-[3-cyclopropyl-5-[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 43061234
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 43023545
N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40942880
N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 41030543
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 46544949
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 18207981
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 24600701
N-[4-[(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 8723572
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 51318240
N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 55640224

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (CID 51318267) is N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is CC(Sc1nncn1C1CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The InChIKey is FOJRAXICUJOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-10(23-15-17-16-9-19(15)13-7-8-13)14(20)11-3-5-12(6-4-11)18-24(2,21)22/h3-6,9-10,13,18H,7-8H2,1-2H3.
What are the key properties of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide has a molecular weight of 366.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 51318267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).