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

C12H14N4O2S — CID 865924

IUPACethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C12H14N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2)9-5-4-6-13-7-9/h4-7H,3,8H2,1-2H3
InChIKeyQBIRWUQLUNXTOM-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.53
Rot. Bonds5

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

ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 865924) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID865924
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Nameethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C12H14N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2)9-5-4-6-13-7-9/h4-7H,3,8H2,1-2H3
InChIKeyQBIRWUQLUNXTOM-UHFFFAOYSA-N
XLogP1.53
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 865924) is ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is QBIRWUQLUNXTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2)9-5-4-6-13-7-9/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 278.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 865924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).