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

C12H14N4O2S — CID 647561

IUPACpropan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C12H14N4O2S/c1-8(2)18-10(17)7-19-12-14-11(15-16-12)9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyWXZAEBWRTYVRRS-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.91
Rot. Bonds5

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

propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 647561) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID647561
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Namepropan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C12H14N4O2S/c1-8(2)18-10(17)7-19-12-14-11(15-16-12)9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyWXZAEBWRTYVRRS-UHFFFAOYSA-N
XLogP1.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 647561) is propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is WXZAEBWRTYVRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8(2)18-10(17)7-19-12-14-11(15-16-12)9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 278.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 647561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).