7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

C19H15FN6O — CID 71270295

IUPAC7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESO=C1C=C2N=NCC3=C2C(=CN1)C(c1ncn[nH]1)C(c1ccc(F)cc1)C3
InChIInChI=1S/C19H15FN6O/c20-12-3-1-10(2-4-12)13-5-11-7-23-25-15-6-16(27)21-8-14(17(11)15)18(13)19-22-9-24-26-19/h1-4,6,8-9,13,18H,5,7H2,(H,21,27)(H,22,24,26)
InChIKeyRJRYBRSMFLYQAM-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.87
Rot. Bonds2

About 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (PubChem CID 71270295) has the molecular formula C19H15FN6O and a molecular weight of 362.37 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
PubChem CID71270295
Molecular FormulaC19H15FN6O
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESO=C1C=C2N=NCC3=C2C(=CN1)C(c1ncn[nH]1)C(c1ccc(F)cc1)C3
InChIInChI=1S/C19H15FN6O/c20-12-3-1-10(2-4-12)13-5-11-7-23-25-15-6-16(27)21-8-14(17(11)15)18(13)19-22-9-24-26-19/h1-4,6,8-9,13,18H,5,7H2,(H,21,27)(H,22,24,26)
InChIKeyRJRYBRSMFLYQAM-UHFFFAOYSA-N
XLogP2.87
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The IUPAC name of 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (CID 71270295) is 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.
What is the SMILES notation for 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The canonical SMILES for 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is O=C1C=C2N=NCC3=C2C(=CN1)C(c1ncn[nH]1)C(c1ccc(F)cc1)C3.
What is the InChIKey of 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The InChIKey is RJRYBRSMFLYQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O/c20-12-3-1-10(2-4-12)13-5-11-7-23-25-15-6-16(27)21-8-14(17(11)15)18(13)19-22-9-24-26-19/h1-4,6,8-9,13,18H,5,7H2,(H,21,27)(H,22,24,26).
What are the key properties of 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one has a molecular weight of 362.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is sourced from PubChem (CID 71270295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).