N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid

C25H19F3N6O2 — CID 117078365

IUPACN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3ncc4cccc(-c5ccccc5)c4n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N6.C2HF3O2/c1-16-25-15-29(28-16)20-12-10-19(11-13-20)26-23-24-14-18-8-5-9-21(22(18)27-23)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-15H,1H3,(H,24,26,27);(H,6,7)
InChIKeyKGCDUMVGEUBLNZ-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.56
Rot. Bonds4

About N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078365) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078365
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3ncc4cccc(-c5ccccc5)c4n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N6.C2HF3O2/c1-16-25-15-29(28-16)20-12-10-19(11-13-20)26-23-24-14-18-8-5-9-21(22(18)27-23)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-15H,1H3,(H,24,26,27);(H,6,7)
InChIKeyKGCDUMVGEUBLNZ-UHFFFAOYSA-N
XLogP5.56
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078365) is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(Nc3ncc4cccc(-c5ccccc5)c4n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KGCDUMVGEUBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6.C2HF3O2/c1-16-25-15-29(28-16)20-12-10-19(11-13-20)26-23-24-14-18-8-5-9-21(22(18)27-23)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-15H,1H3,(H,24,26,27);(H,6,7).
What are the key properties of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).