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

C22H16F3N7O3 — CID 117078375

IUPACN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3ncc4cccc(-c5ncco5)c4n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N7O.C2HF3O2/c1-13-23-12-27(26-13)16-7-5-15(6-8-16)24-20-22-11-14-3-2-4-17(18(14)25-20)19-21-9-10-28-19;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,24,25);(H,6,7)
InChIKeyGHCNPEONUULQPC-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.55
Rot. Bonds4

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

N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078375) has the molecular formula C22H16F3N7O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078375
Molecular FormulaC22H16F3N7O3
Molecular Weight483.41 g/mol
Exact Mass483.13
IUPAC NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3ncc4cccc(-c5ncco5)c4n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N7O.C2HF3O2/c1-13-23-12-27(26-13)16-7-5-15(6-8-16)24-20-22-11-14-3-2-4-17(18(14)25-20)19-21-9-10-28-19;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,24,25);(H,6,7)
InChIKeyGHCNPEONUULQPC-UHFFFAOYSA-N
XLogP4.55
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078375) is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-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-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(Nc3ncc4cccc(-c5ncco5)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-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GHCNPEONUULQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O.C2HF3O2/c1-13-23-12-27(26-13)16-7-5-15(6-8-16)24-20-22-11-14-3-2-4-17(18(14)25-20)19-21-9-10-28-19;3-2(4,5)1(6)7/h2-12H,1H3,(H,22,24,25);(H,6,7).
What are the key properties of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 483.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).