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

C18H18N4O2S — CID 57464245

IUPACmethyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1
InChIInChI=1S/C18H18N4O2S/c1-3-22-16(15-5-4-10-19-11-15)20-21-18(22)25-12-13-6-8-14(9-7-13)17(23)24-2/h4-11H,3,12H2,1-2H3
InChIKeyPQKXWFNDCWLHCO-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.44
Rot. Bonds6

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

methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 57464245) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID57464245
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Namemethyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1
InChIInChI=1S/C18H18N4O2S/c1-3-22-16(15-5-4-10-19-11-15)20-21-18(22)25-12-13-6-8-14(9-7-13)17(23)24-2/h4-11H,3,12H2,1-2H3
InChIKeyPQKXWFNDCWLHCO-UHFFFAOYSA-N
XLogP3.44
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 57464245) is methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1.
What is the InChIKey of methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is PQKXWFNDCWLHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-22-16(15-5-4-10-19-11-15)20-21-18(22)25-12-13-6-8-14(9-7-13)17(23)24-2/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 354.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 57464245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).