1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid

C20H23F3N6O2S — CID 155569455

IUPAC1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CCCC(N)C2)n2nc(SCc3ccccc3)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6S.C2HF3O2/c1-13-10-16(23-9-5-8-15(19)11-23)24-17(20-13)21-18(22-24)25-12-14-6-3-2-4-7-14;3-2(4,5)1(6)7/h2-4,6-7,10,15H,5,8-9,11-12,19H2,1H3;(H,6,7)
InChIKeyKSTNAHMGSQLQNK-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid

1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155569455) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155569455
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Name1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CCCC(N)C2)n2nc(SCc3ccccc3)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6S.C2HF3O2/c1-13-10-16(23-9-5-8-15(19)11-23)24-17(20-13)21-18(22-24)25-12-14-6-3-2-4-7-14;3-2(4,5)1(6)7/h2-4,6-7,10,15H,5,8-9,11-12,19H2,1H3;(H,6,7)
InChIKeyKSTNAHMGSQLQNK-UHFFFAOYSA-N
XLogP3.29
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138665084
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
2-{[5,7-dimethyl-6-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}-N-(2-piperazin-1-ylethyl)acetamide
CID 49800087
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 3662761
2-({5,7-Dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[3-(piperidin-1-YL)propyl]acetamide
CID 22422904
CID 23661718
CID 23661718
(3R,4R)-1-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 49797251
2-[[5,7-dimethyl-6-(4-methylbenzyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio]-N-[3-(2-ethylpiperidino)propyl]acetamide
CID 22422905
2-({6-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[3-(2-ethylpiperidin-1-YL)propyl]acetamide
CID 22422944
3-[(2-Benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propan-1-ol
CID 137634067
2-Benzylsulfanyl-5-methyl-7-(4-piperidin-1-ylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137641585
2-[(2-Benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol
CID 12915213

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid (CID 155569455) is 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid is Cc1cc(N2CCCC(N)C2)n2nc(SCc3ccccc3)nc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KSTNAHMGSQLQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S.C2HF3O2/c1-13-10-16(23-9-5-8-15(19)11-23)24-17(20-13)21-18(22-24)25-12-14-6-3-2-4-7-14;3-2(4,5)1(6)7/h2-4,6-7,10,15H,5,8-9,11-12,19H2,1H3;(H,6,7).
What are the key properties of 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid?
1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 468.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155569455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).