4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H12N12O2 — CID 19582935

IUPAC4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESO=[N+]([O-])c1ncn(Cn2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)n2)n1
InChIInChI=1S/C18H12N12O2/c31-30(32)18-20-9-27(25-18)11-26-7-6-14(23-26)15-22-17-13-8-21-29(12-4-2-1-3-5-12)16(13)19-10-28(17)24-15/h1-10H,11H2
InChIKeyBQGYCXJEKQHIRO-UHFFFAOYSA-N
MW428.38 g/mol
LogP1.33
Rot. Bonds5

About 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19582935) has the molecular formula C18H12N12O2 and a molecular weight of 428.38 g/mol. Its IUPAC name is 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19582935
Molecular FormulaC18H12N12O2
Molecular Weight428.38 g/mol
Exact Mass428.12
IUPAC Name4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESO=[N+]([O-])c1ncn(Cn2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)n2)n1
InChIInChI=1S/C18H12N12O2/c31-30(32)18-20-9-27(25-18)11-26-7-6-14(23-26)15-22-17-13-8-21-29(12-4-2-1-3-5-12)16(13)19-10-28(17)24-15/h1-10H,11H2
InChIKeyBQGYCXJEKQHIRO-UHFFFAOYSA-N
XLogP1.33
TPSA152.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19582935) is 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is O=[N+]([O-])c1ncn(Cn2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)n2)n1.
What is the InChIKey of 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BQGYCXJEKQHIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N12O2/c31-30(32)18-20-9-27(25-18)11-26-7-6-14(23-26)15-22-17-13-8-21-29(12-4-2-1-3-5-12)16(13)19-10-28(17)24-15/h1-10H,11H2.
What are the key properties of 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 428.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19582935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).