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

C12H14N4O3S2 — CID 866656

IUPACmethyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1C
InChIInChI=1S/C12H14N4O3S2/c1-16-9(6-13-11(18)8-4-3-5-20-8)14-15-12(16)21-7-10(17)19-2/h3-5H,6-7H2,1-2H3,(H,13,18)
InChIKeyFNKRUTZNJQHLRF-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.07
Rot. Bonds6

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

methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 866656) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID866656
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1C
InChIInChI=1S/C12H14N4O3S2/c1-16-9(6-13-11(18)8-4-3-5-20-8)14-15-12(16)21-7-10(17)19-2/h3-5H,6-7H2,1-2H3,(H,13,18)
InChIKeyFNKRUTZNJQHLRF-UHFFFAOYSA-N
XLogP1.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
ethyl 2-((4-phenyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159395
N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 9029034
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
N-{[4-ethyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2213806
N-[1-(4-allyl-5-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2958182
N-[2-(5-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2959860
N-{1-[4-allyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 9549126
ethyl 2-((4-methyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866657
ethyl 2-((4-butyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159392
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 2823596
N-((4-ethyl-5-((2-(hydroxyamino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 7161202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 866656) is methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FNKRUTZNJQHLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-16-9(6-13-11(18)8-4-3-5-20-8)14-15-12(16)21-7-10(17)19-2/h3-5H,6-7H2,1-2H3,(H,13,18).
What are the key properties of methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 326.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 866656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).