4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile

C20H14FN7O — CID 137238784

IUPAC4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(C#N)cc1
InChIInChI=1S/C20H14FN7O/c1-28-19(23-9-24-28)16-17(11-4-2-10(8-22)3-5-11)25-14-7-12(21)6-13-15(14)18(16)26-27-20(13)29/h2-7,9,16-17,25H,1H3,(H,27,29)
InChIKeyVHNFDPXVKYPFRU-UHFFFAOYSA-N
MW387.38 g/mol
LogP2.36
Rot. Bonds2

About 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile

4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile (PubChem CID 137238784) has the molecular formula C20H14FN7O and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile
PubChem CID137238784
Molecular FormulaC20H14FN7O
Molecular Weight387.38 g/mol
Exact Mass387.12
IUPAC Name4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(C#N)cc1
InChIInChI=1S/C20H14FN7O/c1-28-19(23-9-24-28)16-17(11-4-2-10(8-22)3-5-11)25-14-7-12(21)6-13-15(14)18(16)26-27-20(13)29/h2-7,9,16-17,25H,1H3,(H,27,29)
InChIKeyVHNFDPXVKYPFRU-UHFFFAOYSA-N
XLogP2.36
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile?
The IUPAC name of 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile (CID 137238784) is 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile.
What is the SMILES notation for 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile?
The canonical SMILES for 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile is Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(C#N)cc1.
What is the InChIKey of 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile?
The InChIKey is VHNFDPXVKYPFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7O/c1-28-19(23-9-24-28)16-17(11-4-2-10(8-22)3-5-11)25-14-7-12(21)6-13-15(14)18(16)26-27-20(13)29/h2-7,9,16-17,25H,1H3,(H,27,29).
What are the key properties of 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile?
4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile has a molecular weight of 387.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]benzonitrile is sourced from PubChem (CID 137238784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).