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

C15H18N4O4S — CID 2159405

IUPACmethyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1C
InChIInChI=1S/C15H18N4O4S/c1-19-12(17-18-15(19)24-9-13(20)23-3)8-16-14(21)10-6-4-5-7-11(10)22-2/h4-7H,8-9H2,1-3H3,(H,16,21)
InChIKeyZPCXHEDQJVBZQI-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.02
Rot. Bonds7

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

methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159405) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159405
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Namemethyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1C
InChIInChI=1S/C15H18N4O4S/c1-19-12(17-18-15(19)24-9-13(20)23-3)8-16-14(21)10-6-4-5-7-11(10)22-2/h4-7H,8-9H2,1-3H3,(H,16,21)
InChIKeyZPCXHEDQJVBZQI-UHFFFAOYSA-N
XLogP1.02
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Triazole 1d
CID 121237837
Triazole 1f
CID 121237839
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
Ethyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159408
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578
4-methoxy-N-({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 2221617
N-((4-ethyl-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 2243534
2-fluoro-N-[1-(5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2966658
N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 4048413
N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 6495949
Methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159427

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159405) is methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1C.
What is the InChIKey of methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZPCXHEDQJVBZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-19-12(17-18-15(19)24-9-13(20)23-3)8-16-14(21)10-6-4-5-7-11(10)22-2/h4-7H,8-9H2,1-3H3,(H,16,21).
What are the key properties of methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 350.40 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).