3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole

C28H31N3 — CID 90190715

IUPAC3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole
SMILESCc1cccc(C)c1-c1nnc(-c2ccccc2)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H31N3/c1-18(2)23-16-11-17-24(19(3)4)26(23)31-27(22-14-8-7-9-15-22)29-30-28(31)25-20(5)12-10-13-21(25)6/h7-19H,1-6H3
InChIKeyPMZZUMMRCOWWQD-UHFFFAOYSA-N
MW409.58 g/mol
LogP7.46
Rot. Bonds5

About 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole

3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole (PubChem CID 90190715) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole
PubChem CID90190715
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC Name3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole
SMILESCc1cccc(C)c1-c1nnc(-c2ccccc2)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H31N3/c1-18(2)23-16-11-17-24(19(3)4)26(23)31-27(22-14-8-7-9-15-22)29-30-28(31)25-20(5)12-10-13-21(25)6/h7-19H,1-6H3
InChIKeyPMZZUMMRCOWWQD-UHFFFAOYSA-N
XLogP7.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 118676593
8-methyl-1-phenyl-2-propan-2-ylazulene
CID 141167204
3-chloro-4-(2-chloro-6-methylphenyl)-5-phenyl-1,2,4-triazole
CID 66253948
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16545595
(NZ,Z)-N-[chloro(phenyl)methylidene]benzenecarbohydrazonoyl chloride;2,6-dimethylaniline;4-(2,6-dimethylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 172936128
8-methyl-15-phenyl-3-propan-2-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
CID 70880222
[1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-ylidene]copper
CID 177472224
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7895537
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 78562609
[2-(3-ethyl-5-phenyl-1,2,4-triazol-4-yl)-3-methylphenyl]phosphane
CID 146429697
2-methyl-6-propan-2-ylaniline
CID 162117439

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole (CID 90190715) is 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole is Cc1cccc(C)c1-c1nnc(-c2ccccc2)n1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole?
The InChIKey is PMZZUMMRCOWWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-18(2)23-16-11-17-24(19(3)4)26(23)31-27(22-14-8-7-9-15-22)29-30-28(31)25-20(5)12-10-13-21(25)6/h7-19H,1-6H3.
What are the key properties of 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole?
3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole has a molecular weight of 409.58 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 90190715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).