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

C10H10N4O2S — CID 856102

IUPACmethyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C10H10N4O2S/c1-16-8(15)6-17-10-12-9(13-14-10)7-3-2-4-11-5-7/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyGDBFROAQNNDAQT-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.13
Rot. Bonds4

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

methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 856102) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID856102
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Namemethyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C10H10N4O2S/c1-16-8(15)6-17-10-12-9(13-14-10)7-3-2-4-11-5-7/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyGDBFROAQNNDAQT-UHFFFAOYSA-N
XLogP1.13
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 856102) is methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is GDBFROAQNNDAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-16-8(15)6-17-10-12-9(13-14-10)7-3-2-4-11-5-7/h2-5H,6H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 250.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 856102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).