2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C16H15FN4O2S — CID 17398045

IUPAC2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3cc(F)cc4c3OCOC4)nc2n1
InChIInChI=1S/C16H15FN4O2S/c1-9-3-10(2)21-15(18-9)19-16(20-21)24-7-12-5-13(17)4-11-6-22-8-23-14(11)12/h3-5H,6-8H2,1-2H3
InChIKeyLRCWAYRTBSHBRS-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.04
Rot. Bonds3

About 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 17398045) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID17398045
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3cc(F)cc4c3OCOC4)nc2n1
InChIInChI=1S/C16H15FN4O2S/c1-9-3-10(2)21-15(18-9)19-16(20-21)24-7-12-5-13(17)4-11-6-22-8-23-14(11)12/h3-5H,6-8H2,1-2H3
InChIKeyLRCWAYRTBSHBRS-UHFFFAOYSA-N
XLogP3.04
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 51325306
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71887764
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2,5-dimethyl-1,3-oxazole
CID 122154287
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 71696805
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
1-(2,4-dimethylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 26297819
3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 24521404
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 71873107
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
CID 9380441

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 17398045) is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3cc(F)cc4c3OCOC4)nc2n1.
What is the InChIKey of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LRCWAYRTBSHBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-9-3-10(2)21-15(18-9)19-16(20-21)24-7-12-5-13(17)4-11-6-22-8-23-14(11)12/h3-5H,6-8H2,1-2H3.
What are the key properties of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 346.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 17398045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).