N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine

C19H20F3N9S2 — CID 171345069

About N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine

N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine (PubChem CID 171345069) has the molecular formula C19H20F3N9S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine
• PubChem CID: 171345069
• Molecular Formula: C19H20F3N9S2
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.12
• IUPAC Name: N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine
• SMILES: Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(C(F)(F)F)cc3)nc2n1
• InChI: InChI=1S/C19H20F3N9S2/c1-12-10-15(33-18-25-27-28-30(18)9-8-29(2)3)31-16(23-12)24-17(26-31)32-11-13-4-6-14(7-5-13)19(20,21)22/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: LJNZUMQJIKZHGA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 89.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine?

The IUPAC name of N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine (CID 171345069) is N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine.

What is the SMILES notation for N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine?

The canonical SMILES for N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine is Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(C(F)(F)F)cc3)nc2n1.

What is the InChIKey of N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine?

The InChIKey is LJNZUMQJIKZHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N9S2/c1-12-10-15(33-18-25-27-28-30(18)9-8-29(2)3)31-16(23-12)24-17(26-31)32-11-13-4-6-14(7-5-13)19(20,21)22/h4-7,10H,8-9,11H2,1-3H3.

What are the key properties of N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine?

N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine has a molecular weight of 495.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[5-[[5-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine is sourced from PubChem (CID 171345069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).