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

C11H12N4O2S — CID 860240

IUPACmethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C11H12N4O2S/c1-15-10(8-4-3-5-12-6-8)13-14-11(15)18-7-9(16)17-2/h3-6H,7H2,1-2H3
InChIKeyFLHVRWFMRAPNAU-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.14
Rot. Bonds4

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

methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 860240) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID860240
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C11H12N4O2S/c1-15-10(8-4-3-5-12-6-8)13-14-11(15)18-7-9(16)17-2/h3-6H,7H2,1-2H3
InChIKeyFLHVRWFMRAPNAU-UHFFFAOYSA-N
XLogP1.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 860240) is methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is FLHVRWFMRAPNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-15-10(8-4-3-5-12-6-8)13-14-11(15)18-7-9(16)17-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 264.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 860240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).