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

C19H16N6O — CID 135998415

IUPAC12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1
InChIInChI=1S/C19H16N6O/c1-25-18(20-10-21-25)15-16(11-6-3-2-4-7-11)22-13-9-5-8-12-14(13)17(15)23-24-19(12)26/h2-10,15-16,22H,1H3,(H,24,26)
InChIKeyGOMMADJURTTYPW-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.35
Rot. Bonds2

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

12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 135998415) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID135998415
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1
InChIInChI=1S/C19H16N6O/c1-25-18(20-10-21-25)15-16(11-6-3-2-4-7-11)22-13-9-5-8-12-14(13)17(15)23-24-19(12)26/h2-10,15-16,22H,1H3,(H,24,26)
InChIKeyGOMMADJURTTYPW-UHFFFAOYSA-N
XLogP2.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 135998415) is 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is Cn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1.
What is the InChIKey of 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is GOMMADJURTTYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-25-18(20-10-21-25)15-16(11-6-3-2-4-7-11)22-13-9-5-8-12-14(13)17(15)23-24-19(12)26/h2-10,15-16,22H,1H3,(H,24,26).
What are the key properties of 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 344.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 135998415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).