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

C11H15N5O2S — CID 7018543

IUPACmethyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cn2ccc(C)n2)n1C
InChIInChI=1S/C11H15N5O2S/c1-8-4-5-16(14-8)6-9-12-13-11(15(9)2)19-7-10(17)18-3/h4-5H,6-7H2,1-3H3
InChIKeySCLBGNHVKAWUDF-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.63
Rot. Bonds5

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

methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7018543) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7018543
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Namemethyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cn2ccc(C)n2)n1C
InChIInChI=1S/C11H15N5O2S/c1-8-4-5-16(14-8)6-9-12-13-11(15(9)2)19-7-10(17)18-3/h4-5H,6-7H2,1-3H3
InChIKeySCLBGNHVKAWUDF-UHFFFAOYSA-N
XLogP0.63
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7018543) is methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(Cn2ccc(C)n2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SCLBGNHVKAWUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-8-4-5-16(14-8)6-9-12-13-11(15(9)2)19-7-10(17)18-3/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 281.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7018543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).