N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid

C20H23F3N4O2S — CID 166242623

IUPACN-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)n1ncnc1CNCc1ccc(-c2cccs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4S.C2HF3O2/c1-18(2,3)22-17(20-13-21-22)12-19-11-14-6-8-15(9-7-14)16-5-4-10-23-16;3-2(4,5)1(6)7/h4-10,13,19H,11-12H2,1-3H3;(H,6,7)
InChIKeyQBHIWNGNSJKRBW-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.68
Rot. Bonds5

About N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid

N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 166242623) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID166242623
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC NameN-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)n1ncnc1CNCc1ccc(-c2cccs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4S.C2HF3O2/c1-18(2,3)22-17(20-13-21-22)12-19-11-14-6-8-15(9-7-14)16-5-4-10-23-16;3-2(4,5)1(6)7/h4-10,13,19H,11-12H2,1-3H3;(H,6,7)
InChIKeyQBHIWNGNSJKRBW-UHFFFAOYSA-N
XLogP4.68
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid (CID 166242623) is N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid is CC(C)(C)n1ncnc1CNCc1ccc(-c2cccs2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is QBHIWNGNSJKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S.C2HF3O2/c1-18(2,3)22-17(20-13-21-22)12-19-11-14-6-8-15(9-7-14)16-5-4-10-23-16;3-2(4,5)1(6)7/h4-10,13,19H,11-12H2,1-3H3;(H,6,7).
What are the key properties of N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid?
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 440.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166242623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).