ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H19N5O2S2 — CID 646841

IUPACethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C17H19N5O2S2/c1-3-24-15(23)11-26-17-21-20-14(22(17)2)9-18-16-19-13(10-25-16)12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)
InChIKeyVFFHCKSFASCABF-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.21
Rot. Bonds8

About ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 646841) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID646841
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Nameethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C17H19N5O2S2/c1-3-24-15(23)11-26-17-21-20-14(22(17)2)9-18-16-19-13(10-25-16)12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)
InChIKeyVFFHCKSFASCABF-UHFFFAOYSA-N
XLogP3.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 646841) is ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C.
What is the InChIKey of ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VFFHCKSFASCABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-3-24-15(23)11-26-17-21-20-14(22(17)2)9-18-16-19-13(10-25-16)12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 389.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 646841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).