N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H16ClF3N6O3 — CID 117074257

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccc(Cl)cc1)c1cn(-c2ccc3[nH]ncc3c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN6O.C2HF3O2/c19-14-3-1-12(2-4-14)7-8-20-18(26)17-11-25(24-23-17)15-5-6-16-13(9-15)10-21-22-16;3-2(4,5)1(6)7/h1-6,9-11H,7-8H2,(H,20,26)(H,21,22);(H,6,7)
InChIKeyZMZXBQWRZVNRCJ-UHFFFAOYSA-N
MW480.83 g/mol
LogP3.40
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117074257) has the molecular formula C20H16ClF3N6O3 and a molecular weight of 480.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117074257
Molecular FormulaC20H16ClF3N6O3
Molecular Weight480.83 g/mol
Exact Mass480.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccc(Cl)cc1)c1cn(-c2ccc3[nH]ncc3c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN6O.C2HF3O2/c19-14-3-1-12(2-4-14)7-8-20-18(26)17-11-25(24-23-17)15-5-6-16-13(9-15)10-21-22-16;3-2(4,5)1(6)7/h1-6,9-11H,7-8H2,(H,20,26)(H,21,22);(H,6,7)
InChIKeyZMZXBQWRZVNRCJ-UHFFFAOYSA-N
XLogP3.40
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 117074257) is N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1ccc(Cl)cc1)c1cn(-c2ccc3[nH]ncc3c2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZMZXBQWRZVNRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O.C2HF3O2/c19-14-3-1-12(2-4-14)7-8-20-18(26)17-11-25(24-23-17)15-5-6-16-13(9-15)10-21-22-16;3-2(4,5)1(6)7/h1-6,9-11H,7-8H2,(H,20,26)(H,21,22);(H,6,7).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 480.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).