2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C14H19N5O2S2 — CID 4826786

IUPAC2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3cccs3)n2N)CC(C)O1
InChIInChI=1S/C14H19N5O2S2/c1-9-6-18(7-10(2)21-9)12(20)8-23-14-17-16-13(19(14)15)11-4-3-5-22-11/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyPMTVIUXQSNSNLF-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.45
Rot. Bonds4

About 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 4826786) has the molecular formula C14H19N5O2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID4826786
Molecular FormulaC14H19N5O2S2
Molecular Weight353.47 g/mol
Exact Mass353.10
IUPAC Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3cccs3)n2N)CC(C)O1
InChIInChI=1S/C14H19N5O2S2/c1-9-6-18(7-10(2)21-9)12(20)8-23-14-17-16-13(19(14)15)11-4-3-5-22-11/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyPMTVIUXQSNSNLF-UHFFFAOYSA-N
XLogP1.45
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 4826786) is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2nnc(-c3cccs3)n2N)CC(C)O1.
What is the InChIKey of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is PMTVIUXQSNSNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S2/c1-9-6-18(7-10(2)21-9)12(20)8-23-14-17-16-13(19(14)15)11-4-3-5-22-11/h3-5,9-10H,6-8,15H2,1-2H3.
What are the key properties of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 4826786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).