methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C19H20N4O2S2 — CID 57464259

IUPACmethyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1SC
InChIInChI=1S/C19H20N4O2S2/c1-4-23-16(15-6-5-11-20-17(15)26-3)21-22-19(23)27-12-13-7-9-14(10-8-13)18(24)25-2/h5-11H,4,12H2,1-3H3
InChIKeyAYWMHTZPTFMTIK-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.16
Rot. Bonds7

About methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 57464259) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID57464259
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Namemethyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1SC
InChIInChI=1S/C19H20N4O2S2/c1-4-23-16(15-6-5-11-20-17(15)26-3)21-22-19(23)27-12-13-7-9-14(10-8-13)18(24)25-2/h5-11H,4,12H2,1-3H3
InChIKeyAYWMHTZPTFMTIK-UHFFFAOYSA-N
XLogP4.16
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-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-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 57464259) is methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1SC.
What is the InChIKey of methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is AYWMHTZPTFMTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-4-23-16(15-6-5-11-20-17(15)26-3)21-22-19(23)27-12-13-7-9-14(10-8-13)18(24)25-2/h5-11H,4,12H2,1-3H3.
What are the key properties of methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 400.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 57464259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).