N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide

C23H15F3N6O — CID 164622373

IUPACN-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F3N6O/c24-23(25,26)16-7-4-13(5-8-16)22(33)29-17-3-1-2-14(10-17)20-18-11-15(21-27-12-28-32-21)6-9-19(18)30-31-20/h1-12H,(H,29,33)(H,30,31)(H,27,28,32)
InChIKeyYFRDNXJGBBFBBF-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.29
Rot. Bonds4

About N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 164622373) has the molecular formula C23H15F3N6O and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID164622373
Molecular FormulaC23H15F3N6O
Molecular Weight448.41 g/mol
Exact Mass448.13
IUPAC NameN-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F3N6O/c24-23(25,26)16-7-4-13(5-8-16)22(33)29-17-3-1-2-14(10-17)20-18-11-15(21-27-12-28-32-21)6-9-19(18)30-31-20/h1-12H,(H,29,33)(H,30,31)(H,27,28,32)
InChIKeyYFRDNXJGBBFBBF-UHFFFAOYSA-N
XLogP5.29
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 164622373) is N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is YFRDNXJGBBFBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O/c24-23(25,26)16-7-4-13(5-8-16)22(33)29-17-3-1-2-14(10-17)20-18-11-15(21-27-12-28-32-21)6-9-19(18)30-31-20/h1-12H,(H,29,33)(H,30,31)(H,27,28,32).
What are the key properties of N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 448.41 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 164622373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).