8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C15H16FN5S — CID 6487451

IUPAC8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCCc1c(C)nc(N)n2c(SCc3ccc(F)cc3)nnc12
InChIInChI=1S/C15H16FN5S/c1-3-12-9(2)18-14(17)21-13(12)19-20-15(21)22-8-10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H2,17,18)
InChIKeyIPWHKNYSXBPDNT-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.01
Rot. Bonds4

About 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 6487451) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID6487451
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCCc1c(C)nc(N)n2c(SCc3ccc(F)cc3)nnc12
InChIInChI=1S/C15H16FN5S/c1-3-12-9(2)18-14(17)21-13(12)19-20-15(21)22-8-10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H2,17,18)
InChIKeyIPWHKNYSXBPDNT-UHFFFAOYSA-N
XLogP3.01
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Related Compounds

8-benzyl-7-methyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 43817370
1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226819
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 936287
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 1483476
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 6487451) is 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CCc1c(C)nc(N)n2c(SCc3ccc(F)cc3)nnc12.
What is the InChIKey of 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is IPWHKNYSXBPDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5S/c1-3-12-9(2)18-14(17)21-13(12)19-20-15(21)22-8-10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H2,17,18).
What are the key properties of 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 317.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 6487451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).