7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine

C24H21FN8O2 — CID 166760515

IUPAC7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine
SMILESCc1ocnc1CN1C[N+]2([O-])C(N)=NC(c3ccc(F)cc3)=C(c3cc(C)c4[nH]ncc4c3)C2=N1
InChIInChI=1S/C24H21FN8O2/c1-13-7-16(8-17-9-28-30-21(13)17)20-22(15-3-5-18(25)6-4-15)29-24(26)33(34)12-32(31-23(20)33)10-19-14(2)35-11-27-19/h3-9,11H,10,12H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyFAIMYKOAQMJUMU-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.60
Rot. Bonds4

About 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine

7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine (PubChem CID 166760515) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine
PubChem CID166760515
Molecular FormulaC24H21FN8O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine
SMILESCc1ocnc1CN1C[N+]2([O-])C(N)=NC(c3ccc(F)cc3)=C(c3cc(C)c4[nH]ncc4c3)C2=N1
InChIInChI=1S/C24H21FN8O2/c1-13-7-16(8-17-9-28-30-21(13)17)20-22(15-3-5-18(25)6-4-15)29-24(26)33(34)12-32(31-23(20)33)10-19-14(2)35-11-27-19/h3-9,11H,10,12H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyFAIMYKOAQMJUMU-UHFFFAOYSA-N
XLogP3.60
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine?
The IUPAC name of 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine (CID 166760515) is 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine.
What is the SMILES notation for 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine?
The canonical SMILES for 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine is Cc1ocnc1CN1C[N+]2([O-])C(N)=NC(c3ccc(F)cc3)=C(c3cc(C)c4[nH]ncc4c3)C2=N1.
What is the InChIKey of 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine?
The InChIKey is FAIMYKOAQMJUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-13-7-16(8-17-9-28-30-21(13)17)20-22(15-3-5-18(25)6-4-15)29-24(26)33(34)12-32(31-23(20)33)10-19-14(2)35-11-27-19/h3-9,11H,10,12H2,1-2H3,(H2,26,29)(H,28,30).
What are the key properties of 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine?
7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine has a molecular weight of 472.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-4-oxido-3H-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-5-amine is sourced from PubChem (CID 166760515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).