methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate

C18H20N4O2S — CID 8601352

IUPACmethyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(CSc2nncn2C(C)C)nc2ccccc2c1C
InChIInChI=1S/C18H20N4O2S/c1-11(2)22-10-19-21-18(22)25-9-15-16(17(23)24-4)12(3)13-7-5-6-8-14(13)20-15/h5-8,10-11H,9H2,1-4H3
InChIKeyGQURIRAPMUQYLG-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.79
Rot. Bonds5

About methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate

methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 8601352) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
PubChem CID8601352
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Namemethyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(CSc2nncn2C(C)C)nc2ccccc2c1C
InChIInChI=1S/C18H20N4O2S/c1-11(2)22-10-19-21-18(22)25-9-15-16(17(23)24-4)12(3)13-7-5-6-8-14(13)20-15/h5-8,10-11H,9H2,1-4H3
InChIKeyGQURIRAPMUQYLG-UHFFFAOYSA-N
XLogP3.79
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate (CID 8601352) is methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate is COC(=O)c1c(CSc2nncn2C(C)C)nc2ccccc2c1C.
What is the InChIKey of methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is GQURIRAPMUQYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11(2)22-10-19-21-18(22)25-9-15-16(17(23)24-4)12(3)13-7-5-6-8-14(13)20-15/h5-8,10-11H,9H2,1-4H3.
What are the key properties of methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 8601352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).