2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H21FN4OS — CID 167783861

IUPAC2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOC(CSc1nc2nc(C)c(C)c(C)n2n1)Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4OS/c1-11-12(2)20-17-21-18(22-23(17)13(11)3)25-10-16(24-4)9-14-5-7-15(19)8-6-14/h5-8,16H,9-10H2,1-4H3
InChIKeyDFYUSSYFYSQVQR-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.54
Rot. Bonds6

About 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 167783861) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID167783861
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOC(CSc1nc2nc(C)c(C)c(C)n2n1)Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4OS/c1-11-12(2)20-17-21-18(22-23(17)13(11)3)25-10-16(24-4)9-14-5-7-15(19)8-6-14/h5-8,16H,9-10H2,1-4H3
InChIKeyDFYUSSYFYSQVQR-UHFFFAOYSA-N
XLogP3.54
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 167783861) is 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is COC(CSc1nc2nc(C)c(C)c(C)n2n1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DFYUSSYFYSQVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-11-12(2)20-17-21-18(22-23(17)13(11)3)25-10-16(24-4)9-14-5-7-15(19)8-6-14/h5-8,16H,9-10H2,1-4H3.
What are the key properties of 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 360.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-2-methoxypropyl]sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 167783861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).