1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

C20H18F3N5O2S — CID 167956193

IUPAC1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)nc1CNCc1ccc2scnc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5S.C2HF3O2/c1-13-17(22-23(21-13)15-5-3-2-4-6-15)11-19-10-14-7-8-18-16(9-14)20-12-24-18;3-2(4,5)1(6)7/h2-9,12,19H,10-11H2,1H3;(H,6,7)
InChIKeyXBYIBXDYHUBPHX-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.11
Rot. Bonds5

About 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167956193) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID167956193
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)nc1CNCc1ccc2scnc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5S.C2HF3O2/c1-13-17(22-23(21-13)15-5-3-2-4-6-15)11-19-10-14-7-8-18-16(9-14)20-12-24-18;3-2(4,5)1(6)7/h2-9,12,19H,10-11H2,1H3;(H,6,7)
InChIKeyXBYIBXDYHUBPHX-UHFFFAOYSA-N
XLogP4.11
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 167956193) is 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccccc2)nc1CNCc1ccc2scnc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is XBYIBXDYHUBPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S.C2HF3O2/c1-13-17(22-23(21-13)15-5-3-2-4-6-15)11-19-10-14-7-8-18-16(9-14)20-12-24-18;3-2(4,5)1(6)7/h2-9,12,19H,10-11H2,1H3;(H,6,7).
What are the key properties of 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 449.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167956193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).