3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole

C23H25N6+ — CID 163963321

IUPAC3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole
SMILESC1=CC(c2nc(C3=CCCC=CC3)n[nH]2)CC(C2=NC(C3=CCCC=C3)=N[NH2+]2)=C1
InChIInChI=1S/C23H24N6/c1-2-5-10-16(9-4-1)20-24-22(28-26-20)18-13-8-14-19(15-18)23-25-21(27-29-23)17-11-6-3-7-12-17/h1,4,6,8,10-14,18H,2-3,5,7,9,15H2,(H,24,26,28)(H,25,27,29)/p+1
InChIKeySJKVLPAHNCKZHT-UHFFFAOYSA-O
MW385.50 g/mol
LogP3.46
Rot. Bonds4

About 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole

3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole (PubChem CID 163963321) has the molecular formula C23H25N6+ and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole
PubChem CID163963321
Molecular FormulaC23H25N6+
Molecular Weight385.50 g/mol
Exact Mass385.21
IUPAC Name3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole
SMILESC1=CC(c2nc(C3=CCCC=CC3)n[nH]2)CC(C2=NC(C3=CCCC=C3)=N[NH2+]2)=C1
InChIInChI=1S/C23H24N6/c1-2-5-10-16(9-4-1)20-24-22(28-26-20)18-13-8-14-19(15-18)23-25-21(27-29-23)17-11-6-3-7-12-17/h1,4,6,8,10-14,18H,2-3,5,7,9,15H2,(H,24,26,28)(H,25,27,29)/p+1
InChIKeySJKVLPAHNCKZHT-UHFFFAOYSA-O
XLogP3.46
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
CID 123796357
5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine
CID 162543317
3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
CID 70331206
3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
CID 70334651
5-methyl-3-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-1H-1,2,4-triazole
CID 88947372
5-cyclohexa-2,4-dien-1-yl-3-ethenyl-1H-1,2,4-triazole
CID 91505192
3-(3-ethenylpent-3-enyl)-5-methyl-1H-1,2,4-triazole
CID 123155201
3-[(2E)-hexa-2,4-dien-2-yl]-5-hexan-3-yl-1H-1,2,4-triazole
CID 124015554
12-methyl-8-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaen-4-amine
CID 142270254
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-propan-2-yl-1H-1,2,4-triazole;prop-1-ene
CID 144162157
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1H-1,2,4-triazole;prop-1-ene
CID 144239313

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole (CID 163963321) is 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole is C1=CC(c2nc(C3=CCCC=CC3)n[nH]2)CC(C2=NC(C3=CCCC=C3)=N[NH2+]2)=C1.
What is the InChIKey of 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
The InChIKey is SJKVLPAHNCKZHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N6/c1-2-5-10-16(9-4-1)20-24-22(28-26-20)18-13-8-14-19(15-18)23-25-21(27-29-23)17-11-6-3-7-12-17/h1,4,6,8,10-14,18H,2-3,5,7,9,15H2,(H,24,26,28)(H,25,27,29)/p+1.
What are the key properties of 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole?
3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole has a molecular weight of 385.50 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 163963321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).