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

C15H18N4O3S — CID 866653

IUPACmethyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
InChIInChI=1S/C15H18N4O3S/c1-19-12(17-18-15(19)23-10-14(21)22-2)9-16-13(20)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,20)
InChIKeyZGXMTKALXBTTJP-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.94
Rot. Bonds7

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

methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 866653) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID866653
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Namemethyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
InChIInChI=1S/C15H18N4O3S/c1-19-12(17-18-15(19)23-10-14(21)22-2)9-16-13(20)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,20)
InChIKeyZGXMTKALXBTTJP-UHFFFAOYSA-N
XLogP0.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 866653) is methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZGXMTKALXBTTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-19-12(17-18-15(19)23-10-14(21)22-2)9-16-13(20)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,20).
What are the key properties of methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 334.40 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 866653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).