N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C15H13F4N5S — CID 134611331

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(N[C@H](C)c2ccc(SC(F)(F)F)c(F)c2)n2ncnc2n1
InChIInChI=1S/C15H13F4N5S/c1-8-5-13(24-14(22-8)20-7-21-24)23-9(2)10-3-4-12(11(16)6-10)25-15(17,18)19/h3-7,9,23H,1-2H3/t9-/m1/s1
InChIKeyOMKLCYGHRYXNDK-SECBINFHSA-N
MW371.36 g/mol
LogP4.36
Rot. Bonds4

About N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 134611331) has the molecular formula C15H13F4N5S and a molecular weight of 371.36 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID134611331
Molecular FormulaC15H13F4N5S
Molecular Weight371.36 g/mol
Exact Mass371.08
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(N[C@H](C)c2ccc(SC(F)(F)F)c(F)c2)n2ncnc2n1
InChIInChI=1S/C15H13F4N5S/c1-8-5-13(24-14(22-8)20-7-21-24)23-9(2)10-3-4-12(11(16)6-10)25-15(17,18)19/h3-7,9,23H,1-2H3/t9-/m1/s1
InChIKeyOMKLCYGHRYXNDK-SECBINFHSA-N
XLogP4.36
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 134611347
5-methyl-N-[(1R)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 134611496
N-[(1R)-1-[4-(2-methoxyethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 95330216
N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133305067
N-(3,3-dimethylbutan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 115685845
N-benzhydryl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 32678340
N-[(2S)-1,1-diphenylpropan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 99801280
5-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 63091597
N-but-3-en-2-yl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 115692025
1-(3,4-difluorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol
CID 51079447
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103946696
(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol
CID 134611491

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 134611331) is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(N[C@H](C)c2ccc(SC(F)(F)F)c(F)c2)n2ncnc2n1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OMKLCYGHRYXNDK-SECBINFHSA-N. The full InChI is InChI=1S/C15H13F4N5S/c1-8-5-13(24-14(22-8)20-7-21-24)23-9(2)10-3-4-12(11(16)6-10)25-15(17,18)19/h3-7,9,23H,1-2H3/t9-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 371.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 134611331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).