1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid

C21H17F6N5O2S — CID 166200447

About 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid

1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 166200447) has the molecular formula C21H17F6N5O2S and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 166200447
• Molecular Formula: C21H17F6N5O2S
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.10
• IUPAC Name: 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: Cn1nnc2cc(CNCc3csc(-c4ccc(C(F)(F)F)cc4)n3)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5S.C2HF3O2/c1-27-17-7-2-12(8-16(17)25-26-27)9-23-10-15-11-28-18(24-15)13-3-5-14(6-4-13)19(20,21)22;3-2(4,5)1(6)7/h2-8,11,23H,9-10H2,1H3;(H,6,7)
• InChIKey: DZYHGAGAOLAUJH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 166200447) is 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid is Cn1nnc2cc(CNCc3csc(-c4ccc(C(F)(F)F)cc4)n3)ccc21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is DZYHGAGAOLAUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5S.C2HF3O2/c1-27-17-7-2-12(8-16(17)25-26-27)9-23-10-15-11-28-18(24-15)13-3-5-14(6-4-13)19(20,21)22;3-2(4,5)1(6)7/h2-8,11,23H,9-10H2,1H3;(H,6,7).

What are the key properties of 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid?

1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 517.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methylbenzotriazol-5-yl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166200447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).