6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene

C28H19N5 — CID 59359341

IUPAC6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene
SMILESCc1ccccc1-n1cnc(-c2cccc3c2c2ccccc2c2c4ccccc4nn32)n1
InChIInChI=1S/C28H19N5/c1-18-9-2-7-15-24(18)32-17-29-28(31-32)22-13-8-16-25-26(22)19-10-3-4-11-20(19)27-21-12-5-6-14-23(21)30-33(25)27/h2-17H,1H3
InChIKeyLQZOUQLXSXIFMW-UHFFFAOYSA-N
MW425.50 g/mol
LogP6.35
Rot. Bonds2

About 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene

6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene (PubChem CID 59359341) has the molecular formula C28H19N5 and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene
PubChem CID59359341
Molecular FormulaC28H19N5
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene
SMILESCc1ccccc1-n1cnc(-c2cccc3c2c2ccccc2c2c4ccccc4nn32)n1
InChIInChI=1S/C28H19N5/c1-18-9-2-7-15-24(18)32-17-29-28(31-32)22-13-8-16-25-26(22)19-10-3-4-11-20(19)27-21-12-5-6-14-23(21)30-33(25)27/h2-17H,1H3
InChIKeyLQZOUQLXSXIFMW-UHFFFAOYSA-N
XLogP6.35
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene?
The IUPAC name of 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene (CID 59359341) is 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene is Cc1ccccc1-n1cnc(-c2cccc3c2c2ccccc2c2c4ccccc4nn32)n1.
What is the InChIKey of 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene?
The InChIKey is LQZOUQLXSXIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5/c1-18-9-2-7-15-24(18)32-17-29-28(31-32)22-13-8-16-25-26(22)19-10-3-4-11-20(19)27-21-12-5-6-14-23(21)30-33(25)27/h2-17H,1H3.
What are the key properties of 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene?
6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene has a molecular weight of 425.50 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 59359341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).