5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine

C13H12ClN3S — CID 155811550

IUPAC5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine
SMILESCC1=CC(c2ccc(Cl)cc2)N2N=C(C)SC2=N1
InChIInChI=1S/C13H12ClN3S/c1-8-7-12(10-3-5-11(14)6-4-10)17-13(15-8)18-9(2)16-17/h3-7,12H,1-2H3
InChIKeyYTDXLYKRQUMUFZ-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.04
Rot. Bonds1

About 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine

5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine (PubChem CID 155811550) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine
PubChem CID155811550
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine
SMILESCC1=CC(c2ccc(Cl)cc2)N2N=C(C)SC2=N1
InChIInChI=1S/C13H12ClN3S/c1-8-7-12(10-3-5-11(14)6-4-10)17-13(15-8)18-9(2)16-17/h3-7,12H,1-2H3
InChIKeyYTDXLYKRQUMUFZ-UHFFFAOYSA-N
XLogP4.04
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine (CID 155811550) is 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine is CC1=CC(c2ccc(Cl)cc2)N2N=C(C)SC2=N1.
What is the InChIKey of 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine?
The InChIKey is YTDXLYKRQUMUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-8-7-12(10-3-5-11(14)6-4-10)17-13(15-8)18-9(2)16-17/h3-7,12H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine?
5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine has a molecular weight of 277.78 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,7-dimethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 155811550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).