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

C16H17N5O2S2 — CID 1440492

IUPACmethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C16H17N5O2S2/c1-21-13(19-20-16(21)25-10-14(22)23-2)8-17-15-18-12(9-24-15)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,17,18)
InChIKeyVLLJJFLOCCBZHT-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.82
Rot. Bonds7

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

methyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1440492) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1440492
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Namemethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C16H17N5O2S2/c1-21-13(19-20-16(21)25-10-14(22)23-2)8-17-15-18-12(9-24-15)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,17,18)
InChIKeyVLLJJFLOCCBZHT-UHFFFAOYSA-N
XLogP2.82
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1440492) is methyl 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 methyl 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 methyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VLLJJFLOCCBZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-21-13(19-20-16(21)25-10-14(22)23-2)8-17-15-18-12(9-24-15)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 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 375.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 1440492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).