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

C16H20N4O5S — CID 2159427

IUPACmethyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C
InChIInChI=1S/C16H20N4O5S/c1-20-13(18-19-16(20)26-9-14(21)25-4)8-17-15(22)10-5-6-11(23-2)12(7-10)24-3/h5-7H,8-9H2,1-4H3,(H,17,22)
InChIKeyKZCQILOGRPKOQA-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.03
Rot. Bonds8

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

methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159427) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159427
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C
InChIInChI=1S/C16H20N4O5S/c1-20-13(18-19-16(20)26-9-14(21)25-4)8-17-15(22)10-5-6-11(23-2)12(7-10)24-3/h5-7H,8-9H2,1-4H3,(H,17,22)
InChIKeyKZCQILOGRPKOQA-UHFFFAOYSA-N
XLogP1.03
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
N-[(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
CID 1262670
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
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451366
methyl 2-((4-methyl-5-((3,4,5-trimethoxybenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159366
Methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159405
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
3,4-dimethoxy-N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2233251
N-((4-ethyl-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 2243534
4-methoxy-N-{1-[5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 2972063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159427) is methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C.
What is the InChIKey of methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is KZCQILOGRPKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-20-13(18-19-16(20)26-9-14(21)25-4)8-17-15(22)10-5-6-11(23-2)12(7-10)24-3/h5-7H,8-9H2,1-4H3,(H,17,22).
What are the key properties of methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 380.43 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).