methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C21H18N4O2S2 — CID 44620922

IUPACmethyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-27-20(26)16-9-7-15(8-10-16)14-29-21-24-23-19(18-6-2-3-11-22-18)25(21)13-17-5-4-12-28-17/h2-12H,13-14H2,1H3
InChIKeyIPBKDYICPYMVMF-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.53
Rot. Bonds7

About methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 44620922) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID44620922
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Namemethyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-27-20(26)16-9-7-15(8-10-16)14-29-21-24-23-19(18-6-2-3-11-22-18)25(21)13-17-5-4-12-28-17/h2-12H,13-14H2,1H3
InChIKeyIPBKDYICPYMVMF-UHFFFAOYSA-N
XLogP4.53
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 44620922) is methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1.
What is the InChIKey of methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is IPBKDYICPYMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-27-20(26)16-9-7-15(8-10-16)14-29-21-24-23-19(18-6-2-3-11-22-18)25(21)13-17-5-4-12-28-17/h2-12H,13-14H2,1H3.
What are the key properties of methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 422.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 44620922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).