N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H18FN5OS — CID 162653938

IUPACN-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CSc2nc3nc(C)cc(Nc4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C20H18FN5OS/c1-13-11-18(23-16-7-5-15(21)6-8-16)26-19(22-13)24-20(25-26)28-12-14-3-9-17(27-2)10-4-14/h3-11,23H,12H2,1-2H3
InChIKeyAXUONLCNUVGQER-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.62
Rot. Bonds6

About N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162653938) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162653938
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC NameN-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CSc2nc3nc(C)cc(Nc4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C20H18FN5OS/c1-13-11-18(23-16-7-5-15(21)6-8-16)26-19(22-13)24-20(25-26)28-12-14-3-9-17(27-2)10-4-14/h3-11,23H,12H2,1-2H3
InChIKeyAXUONLCNUVGQER-UHFFFAOYSA-N
XLogP4.62
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[(3-Fluoro-4-methoxyphenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2508326
2-((6-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)acetamide
CID 7217445
2-[({5-[(3-Methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818178
2-(4-methoxyphenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 9925230
10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10178898
2-(2-methoxyphenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10292186
10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177936
2-(4-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754796
N-(3-methoxyphenyl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine
CID 1853866
N-(4-methoxyphenyl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine
CID 2034115
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(2-methoxybenzyl)acetamide
CID 2302374

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162653938) is N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ccc(CSc2nc3nc(C)cc(Nc4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AXUONLCNUVGQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-13-11-18(23-16-7-5-15(21)6-8-16)26-19(22-13)24-20(25-26)28-12-14-3-9-17(27-2)10-4-14/h3-11,23H,12H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 395.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162653938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).