5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate

C59H72F13N15O8S — CID 145223621

About 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate

5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate (PubChem CID 145223621) has the molecular formula C59H72F13N15O8S and a molecular weight of 1398.36 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
• PubChem CID: 145223621
• Molecular Formula: C59H72F13N15O8S
• Molecular Weight: 1398.36 g/mol
• Exact Mass: 1397.52
• IUPAC Name: 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
• SMILES: CC.CC.CC(Nc1cc(C(C)(C)C)nc2ncnn12)c1ccc(OC(F)(F)F)c(F)c1.CC(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(S(C)(C)(C)(F)F)cc1.COC(=O)C(Nc1cc(C(C)C)nc2ncnn12)c1ccc(OC(F)(F)F)cc1F.O=CO.O=CO
• InChI: InChI=1S/C18H17F4N5O3.C18H19F4N5O.C17H20F5N5S.2C2H6.2CH2O2/c1-9(2)13-7-14(27-17(25-13)23-8-24-27)26-15(16(28)29-3)11-5-4-10(6-12(11)19)30-18(20,21)22;1-10(11-5-6-13(12(19)7-11)28-18(20,21)22)25-15-8-14(17(2,3)4)26-16-23-9-24-27(15)16;1-11(12-5-7-13(8-6-12)28(2,3,4,21)22)25-15-9-14(17(18,19)20)26-16-23-10-24-27(15)16;2*1-2;2*2-1-3/h4-9,15,26H,1-3H3;5-10,25H,1-4H3;5-11,25H,1-4H3;2*1-2H3;2*1H,(H,2,3)
• InChIKey: QZMPQSJDJPKIPU-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 284.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.36
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?

The IUPAC name of 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate (CID 145223621) is 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate.

What is the SMILES notation for 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?

The canonical SMILES for 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate is CC.CC.CC(Nc1cc(C(C)(C)C)nc2ncnn12)c1ccc(OC(F)(F)F)c(F)c1.CC(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(S(C)(C)(C)(F)F)cc1.COC(=O)C(Nc1cc(C(C)C)nc2ncnn12)c1ccc(OC(F)(F)F)cc1F.O=CO.O=CO.

What is the InChIKey of 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?

The InChIKey is QZMPQSJDJPKIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O3.C18H19F4N5O.C17H20F5N5S.2C2H6.2CH2O2/c1-9(2)13-7-14(27-17(25-13)23-8-24-27)26-15(16(28)29-3)11-5-4-10(6-12(11)19)30-18(20,21)22;1-10(11-5-6-13(12(19)7-11)28-18(20,21)22)25-15-8-14(17(2,3)4)26-16-23-9-24-27(15)16;1-11(12-5-7-13(8-6-12)28(2,3,4,21)22)25-15-9-14(17(18,19)20)26-16-23-10-24-27(15)16;2*1-2;2*2-1-3/h4-9,15,26H,1-3H3;5-10,25H,1-4H3;5-11,25H,1-4H3;2*1-2H3;2*1H,(H,2,3).

What are the key properties of 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate?

5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate has a molecular weight of 1398.36 g/mol, XLogP of 14.91, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-[1-[4-[difluoro(trimethyl)-λ6-sulfanyl]phenyl]ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;ethane;formic acid;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate is sourced from PubChem (CID 145223621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).