5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C19H23FN6S — CID 1487741

IUPAC5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(F)cc3)c(CCN3CCN(C)CC3)cn2n1
InChIInChI=1S/C19H23FN6S/c1-24-9-11-25(12-10-24)8-7-15-13-26-18(22-19(23-26)27-2)21-17(15)14-3-5-16(20)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyWPTRGRQDGSSMAA-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.44
Rot. Bonds5

About 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1487741) has the molecular formula C19H23FN6S and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1487741
Molecular FormulaC19H23FN6S
Molecular Weight386.50 g/mol
Exact Mass386.17
IUPAC Name5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(F)cc3)c(CCN3CCN(C)CC3)cn2n1
InChIInChI=1S/C19H23FN6S/c1-24-9-11-25(12-10-24)8-7-15-13-26-18(22-19(23-26)27-2)21-17(15)14-3-5-16(20)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyWPTRGRQDGSSMAA-UHFFFAOYSA-N
XLogP2.44
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1487741) is 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(-c3ccc(F)cc3)c(CCN3CCN(C)CC3)cn2n1.
What is the InChIKey of 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WPTRGRQDGSSMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6S/c1-24-9-11-25(12-10-24)8-7-15-13-26-18(22-19(23-26)27-2)21-17(15)14-3-5-16(20)6-4-14/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 386.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1487741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).