N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid

C15H16F3N5O2S — CID 154889101

IUPACN-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(c1nccs1)N(C)Cc1ccc2n[nH]nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N5S.C2HF3O2/c1-9(13-14-5-6-19-13)18(2)8-10-3-4-11-12(7-10)16-17-15-11;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H,15,16,17);(H,6,7)
InChIKeyUDURIBNPIQGTNF-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.24
Rot. Bonds4

About N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid

N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 154889101) has the molecular formula C15H16F3N5O2S and a molecular weight of 387.39 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID154889101
Molecular FormulaC15H16F3N5O2S
Molecular Weight387.39 g/mol
Exact Mass387.10
IUPAC NameN-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(c1nccs1)N(C)Cc1ccc2n[nH]nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N5S.C2HF3O2/c1-9(13-14-5-6-19-13)18(2)8-10-3-4-11-12(7-10)16-17-15-11;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H,15,16,17);(H,6,7)
InChIKeyUDURIBNPIQGTNF-UHFFFAOYSA-N
XLogP3.24
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 154889101) is N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid is CC(c1nccs1)N(C)Cc1ccc2n[nH]nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is UDURIBNPIQGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S.C2HF3O2/c1-9(13-14-5-6-19-13)18(2)8-10-3-4-11-12(7-10)16-17-15-11;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H,15,16,17);(H,6,7).
What are the key properties of N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 387.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-ylmethyl)-N-methyl-1-(1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).