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

C12H15N5O2S — CID 936297

IUPACpropan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C
InChIInChI=1S/C12H15N5O2S/c1-8(2)19-10(18)7-20-12-16-15-11(17(12)3)9-6-13-4-5-14-9/h4-6,8H,7H2,1-3H3
InChIKeyBZNQWNLVDGOABC-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.32
Rot. Bonds5

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

propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 936297) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID936297
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Namepropan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C
InChIInChI=1S/C12H15N5O2S/c1-8(2)19-10(18)7-20-12-16-15-11(17(12)3)9-6-13-4-5-14-9/h4-6,8H,7H2,1-3H3
InChIKeyBZNQWNLVDGOABC-UHFFFAOYSA-N
XLogP1.32
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 936297) is propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C.
What is the InChIKey of propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BZNQWNLVDGOABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8(2)19-10(18)7-20-12-16-15-11(17(12)3)9-6-13-4-5-14-9/h4-6,8H,7H2,1-3H3.
What are the key properties of propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 293.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 936297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).