1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

C17H14F3N5O2S2 — CID 167864869

IUPAC1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2nc(CNCc3ccc4n[nH]nc4c3)cs2)cs1
InChIInChI=1S/C15H13N5S2.C2HF3O2/c1-2-13-14(19-20-18-13)5-10(1)6-16-7-12-9-22-15(17-12)11-3-4-21-8-11;3-2(4,5)1(6)7/h1-5,8-9,16H,6-7H2,(H,18,19,20);(H,6,7)
InChIKeyXHXVFDLQSWKLFM-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.07
Rot. Bonds5

About 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167864869) has the molecular formula C17H14F3N5O2S2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID167864869
Molecular FormulaC17H14F3N5O2S2
Molecular Weight441.46 g/mol
Exact Mass441.05
IUPAC Name1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2nc(CNCc3ccc4n[nH]nc4c3)cs2)cs1
InChIInChI=1S/C15H13N5S2.C2HF3O2/c1-2-13-14(19-20-18-13)5-10(1)6-16-7-12-9-22-15(17-12)11-3-4-21-8-11;3-2(4,5)1(6)7/h1-5,8-9,16H,6-7H2,(H,18,19,20);(H,6,7)
InChIKeyXHXVFDLQSWKLFM-UHFFFAOYSA-N
XLogP4.07
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 167864869) is 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2nc(CNCc3ccc4n[nH]nc4c3)cs2)cs1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is XHXVFDLQSWKLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S2.C2HF3O2/c1-2-13-14(19-20-18-13)5-10(1)6-16-7-12-9-22-15(17-12)11-3-4-21-8-11;3-2(4,5)1(6)7/h1-5,8-9,16H,6-7H2,(H,18,19,20);(H,6,7).
What are the key properties of 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 441.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167864869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).