N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide

C16H16N4O3S3 — CID 17408787

IUPACN-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H16N4O3S3/c1-10(25-16-17-15(18-19-16)13-4-3-9-24-13)14(21)11-5-7-12(8-6-11)20-26(2,22)23/h3-10,20H,1-2H3,(H,17,18,19)
InChIKeyZVSLUWFTFAVQRZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.27
Rot. Bonds7

About N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide

N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (PubChem CID 17408787) has the molecular formula C16H16N4O3S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
PubChem CID17408787
Molecular FormulaC16H16N4O3S3
Molecular Weight408.53 g/mol
Exact Mass408.04
IUPAC NameN-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H16N4O3S3/c1-10(25-16-17-15(18-19-16)13-4-3-9-24-13)14(21)11-5-7-12(8-6-11)20-26(2,22)23/h3-10,20H,1-2H3,(H,17,18,19)
InChIKeyZVSLUWFTFAVQRZ-UHFFFAOYSA-N
XLogP3.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361109
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CID 100515605
4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
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(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
N-(3-sulfamoylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55418686
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456909
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7457025
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270
(2S)-N-(phenylcarbamoyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41323944
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140075
(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (CID 17408787) is N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The InChIKey is ZVSLUWFTFAVQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S3/c1-10(25-16-17-15(18-19-16)13-4-3-9-24-13)14(21)11-5-7-12(8-6-11)20-26(2,22)23/h3-10,20H,1-2H3,(H,17,18,19).
What are the key properties of N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide has a molecular weight of 408.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 17408787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).