N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C17H18N4O3S3 — CID 3184366

IUPACN-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCCn1c(SCC(=O)c2cccs2)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C17H18N4O3S3/c1-3-21-16(12-6-8-13(9-7-12)20-27(2,23)24)18-19-17(21)26-11-14(22)15-5-4-10-25-15/h4-10,20H,3,11H2,1-2H3
InChIKeyHTQLSXXKLDIVDM-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.37
Rot. Bonds8

About N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 3184366) has the molecular formula C17H18N4O3S3 and a molecular weight of 422.56 g/mol. Its IUPAC name is N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID3184366
Molecular FormulaC17H18N4O3S3
Molecular Weight422.56 g/mol
Exact Mass422.05
IUPAC NameN-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCCn1c(SCC(=O)c2cccs2)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C17H18N4O3S3/c1-3-21-16(12-6-8-13(9-7-12)20-27(2,23)24)18-19-17(21)26-11-14(22)15-5-4-10-25-15/h4-10,20H,3,11H2,1-2H3
InChIKeyHTQLSXXKLDIVDM-UHFFFAOYSA-N
XLogP3.37
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 3184366) is N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is CCn1c(SCC(=O)c2cccs2)nnc1-c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is HTQLSXXKLDIVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S3/c1-3-21-16(12-6-8-13(9-7-12)20-27(2,23)24)18-19-17(21)26-11-14(22)15-5-4-10-25-15/h4-10,20H,3,11H2,1-2H3.
What are the key properties of N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 422.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3184366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).