4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole

C23H27N3 — CID 155561396

IUPAC4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole
SMILESCC(C)(C)c1ccc(-c2cn(C3CCCCc4ccccc43)nn2)cc1
InChIInChI=1S/C23H27N3/c1-23(2,3)19-14-12-18(13-15-19)21-16-26(25-24-21)22-11-7-5-9-17-8-4-6-10-20(17)22/h4,6,8,10,12-16,22H,5,7,9,11H2,1-3H3
InChIKeyUUMRWGVATQGLCV-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.56
Rot. Bonds2

About 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole

4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole (PubChem CID 155561396) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole
PubChem CID155561396
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole
SMILESCC(C)(C)c1ccc(-c2cn(C3CCCCc4ccccc43)nn2)cc1
InChIInChI=1S/C23H27N3/c1-23(2,3)19-14-12-18(13-15-19)21-16-26(25-24-21)22-11-7-5-9-17-8-4-6-10-20(17)22/h4,6,8,10,12-16,22H,5,7,9,11H2,1-3H3
InChIKeyUUMRWGVATQGLCV-UHFFFAOYSA-N
XLogP5.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole?
The IUPAC name of 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole (CID 155561396) is 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole is CC(C)(C)c1ccc(-c2cn(C3CCCCc4ccccc43)nn2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole?
The InChIKey is UUMRWGVATQGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3/c1-23(2,3)19-14-12-18(13-15-19)21-16-26(25-24-21)22-11-7-5-9-17-8-4-6-10-20(17)22/h4,6,8,10,12-16,22H,5,7,9,11H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole?
4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole has a molecular weight of 345.49 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)triazole is sourced from PubChem (CID 155561396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).