3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine

C13H11FN4OS — CID 15334811

IUPAC3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1ncc(F)c2nnc(SCc3ccccc3)n12
InChIInChI=1S/C13H11FN4OS/c1-19-12-15-7-10(14)11-16-17-13(18(11)12)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyRSZMTECYNNTUEW-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.56
Rot. Bonds4

About 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine

3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 15334811) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID15334811
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1ncc(F)c2nnc(SCc3ccccc3)n12
InChIInChI=1S/C13H11FN4OS/c1-19-12-15-7-10(14)11-16-17-13(18(11)12)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyRSZMTECYNNTUEW-UHFFFAOYSA-N
XLogP2.56
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzylsulfanyl-4-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2772934
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 155810783
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole
CID 67588436
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2404861
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine (CID 15334811) is 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine is COc1ncc(F)c2nnc(SCc3ccccc3)n12.
What is the InChIKey of 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is RSZMTECYNNTUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-19-12-15-7-10(14)11-16-17-13(18(11)12)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine?
3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 290.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-8-fluoro-5-methoxy-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 15334811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).