2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C14H13FN4S — CID 3305316

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3cccc(F)c3)nc2n1
InChIInChI=1S/C14H13FN4S/c1-9-6-10(2)19-13(16-9)17-14(18-19)20-8-11-4-3-5-12(15)7-11/h3-7H,8H2,1-2H3
InChIKeyHGRLRWBPOWAKKC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.17
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3305316) has the molecular formula C14H13FN4S and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3305316
Molecular FormulaC14H13FN4S
Molecular Weight288.35 g/mol
Exact Mass288.08
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3cccc(F)c3)nc2n1
InChIInChI=1S/C14H13FN4S/c1-9-6-10(2)19-13(16-9)17-14(18-19)20-8-11-4-3-5-12(15)7-11/h3-7H,8H2,1-2H3
InChIKeyHGRLRWBPOWAKKC-UHFFFAOYSA-N
XLogP3.17
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3305316) is 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3cccc(F)c3)nc2n1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HGRLRWBPOWAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4S/c1-9-6-10(2)19-13(16-9)17-14(18-19)20-8-11-4-3-5-12(15)7-11/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 288.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3305316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).