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

C17H17N5O2S — CID 1248797

IUPACpropan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1
InChIInChI=1S/C17H17N5O2S/c1-12(2)24-15(23)11-25-17-21-20-16(14-10-18-8-9-19-14)22(17)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyCHFZTHMMUQYCJV-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.77
Rot. Bonds6

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

propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 1248797) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID1248797
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Namepropan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1
InChIInChI=1S/C17H17N5O2S/c1-12(2)24-15(23)11-25-17-21-20-16(14-10-18-8-9-19-14)22(17)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyCHFZTHMMUQYCJV-UHFFFAOYSA-N
XLogP2.77
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.77
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-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 1248797) is propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1.
What is the InChIKey of propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is CHFZTHMMUQYCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-12(2)24-15(23)11-25-17-21-20-16(14-10-18-8-9-19-14)22(17)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 355.42 g/mol, XLogP of 2.77, 6 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-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 1248797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).