5-(4-methylphenyl)-1-trityl-1,2,4-triazole

C28H23N3 — CID 22358185

IUPAC5-(4-methylphenyl)-1-trityl-1,2,4-triazole
SMILESCc1ccc(-c2ncnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23N3/c1-22-17-19-23(20-18-22)27-29-21-30-31(27)28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyWPRPNXMOFQCKLC-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.09
Rot. Bonds5

About 5-(4-methylphenyl)-1-trityl-1,2,4-triazole

5-(4-methylphenyl)-1-trityl-1,2,4-triazole (PubChem CID 22358185) has the molecular formula C28H23N3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-trityl-1,2,4-triazole
PubChem CID22358185
Molecular FormulaC28H23N3
Molecular Weight401.51 g/mol
Exact Mass401.19
IUPAC Name5-(4-methylphenyl)-1-trityl-1,2,4-triazole
SMILESCc1ccc(-c2ncnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23N3/c1-22-17-19-23(20-18-22)27-29-21-30-31(27)28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyWPRPNXMOFQCKLC-UHFFFAOYSA-N
XLogP6.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole
CID 19733729
5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione
CID 139624287
4-ethyl-1-[(4-methylphenyl)-diphenylmethyl]imidazole
CID 156574711
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
1-tritylpyrazolo[3,4-d]pyrimidine
CID 123834487
4-iodo-3,5-dimethyl-1-tritylpyrazole
CID 102228984
5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole
CID 18995075
N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine
CID 174995659
benzene;bis(1,4-xylene)
CID 159472747
1-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 870002
dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol
CID 131718867
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-trityl-1,2,4-triazole?
The IUPAC name of 5-(4-methylphenyl)-1-trityl-1,2,4-triazole (CID 22358185) is 5-(4-methylphenyl)-1-trityl-1,2,4-triazole.
What is the SMILES notation for 5-(4-methylphenyl)-1-trityl-1,2,4-triazole?
The canonical SMILES for 5-(4-methylphenyl)-1-trityl-1,2,4-triazole is Cc1ccc(-c2ncnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-trityl-1,2,4-triazole?
The InChIKey is WPRPNXMOFQCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3/c1-22-17-19-23(20-18-22)27-29-21-30-31(27)28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3.
What are the key properties of 5-(4-methylphenyl)-1-trityl-1,2,4-triazole?
5-(4-methylphenyl)-1-trityl-1,2,4-triazole has a molecular weight of 401.51 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-trityl-1,2,4-triazole is sourced from PubChem (CID 22358185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).