2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C8H5N3OS — CID 70420571

IUPAC2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC#Cc1nn2c(=O)ccnc2s1
InChIInChI=1S/C8H5N3OS/c1-2-3-6-10-11-7(12)4-5-9-8(11)13-6/h4-5H,1H3
InChIKeyCVNRHHVIELTMOD-UHFFFAOYSA-N
MW191.22 g/mol
LogP0.52
Rot. Bonds

About 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 70420571) has the molecular formula C8H5N3OS and a molecular weight of 191.22 g/mol. Its IUPAC name is 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID70420571
Molecular FormulaC8H5N3OS
Molecular Weight191.22 g/mol
Exact Mass191.02
IUPAC Name2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC#Cc1nn2c(=O)ccnc2s1
InChIInChI=1S/C8H5N3OS/c1-2-3-6-10-11-7(12)4-5-9-8(11)13-6/h4-5H,1H3
InChIKeyCVNRHHVIELTMOD-UHFFFAOYSA-N
XLogP0.52
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 70420571) is 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC#Cc1nn2c(=O)ccnc2s1.
What is the InChIKey of 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CVNRHHVIELTMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3OS/c1-2-3-6-10-11-7(12)4-5-9-8(11)13-6/h4-5H,1H3.
What are the key properties of 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 191.22 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 70420571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).