5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H18F5N5S — CID 53392536

IUPAC5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(CC(C)C)nc2n1
InChIInChI=1S/C16H18F5N5S/c1-10(2)8-14-24-16-22-11(3)9-15(26(16)25-14)23-12-4-6-13(7-5-12)27(17,18,19,20)21/h4-7,9-10,23H,8H2,1-3H3
InChIKeyFIYGYTLJYDFVIQ-UHFFFAOYSA-N
MW407.41 g/mol
LogP6.03
Rot. Bonds5

About 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 53392536) has the molecular formula C16H18F5N5S and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID53392536
Molecular FormulaC16H18F5N5S
Molecular Weight407.41 g/mol
Exact Mass407.12
IUPAC Name5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(CC(C)C)nc2n1
InChIInChI=1S/C16H18F5N5S/c1-10(2)8-14-24-16-22-11(3)9-15(26(16)25-14)23-12-4-6-13(7-5-12)27(17,18,19,20)21/h4-7,9-10,23H,8H2,1-3H3
InChIKeyFIYGYTLJYDFVIQ-UHFFFAOYSA-N
XLogP6.03
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347546
N-(4-bromophenyl)-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46352593
N-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 4909257
N-(4-ethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5308128
N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347101
2-ethyl-5-methyl-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22432248
N-(4-chloro-3-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71079204
N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347855
N-(4-fluorophenyl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608616
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 23602115
2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608530
2-ethyl-5-methyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22432588

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 53392536) is 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(CC(C)C)nc2n1.
What is the InChIKey of 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FIYGYTLJYDFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N5S/c1-10(2)8-14-24-16-22-11(3)9-15(26(16)25-14)23-12-4-6-13(7-5-12)27(17,18,19,20)21/h4-7,9-10,23H,8H2,1-3H3.
What are the key properties of 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 407.41 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropyl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 53392536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).