6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol

C21H25N3O — CID 155575315

IUPAC6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol
SMILESCCCCCc1ccc(-c2cccc(C)c2)c(O)c1-c1n[nH]c(C)n1
InChIInChI=1S/C21H25N3O/c1-4-5-6-9-16-11-12-18(17-10-7-8-14(2)13-17)20(25)19(16)21-22-15(3)23-24-21/h7-8,10-13,25H,4-6,9H2,1-3H3,(H,22,23,24)
InChIKeyZDBXHBLGPRRVGR-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.19
Rot. Bonds6

About 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol

6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol (PubChem CID 155575315) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol.

Molecular Properties

Compound Name6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol
PubChem CID155575315
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol
SMILESCCCCCc1ccc(-c2cccc(C)c2)c(O)c1-c1n[nH]c(C)n1
InChIInChI=1S/C21H25N3O/c1-4-5-6-9-16-11-12-18(17-10-7-8-14(2)13-17)20(25)19(16)21-22-15(3)23-24-21/h7-8,10-13,25H,4-6,9H2,1-3H3,(H,22,23,24)
InChIKeyZDBXHBLGPRRVGR-UHFFFAOYSA-N
XLogP5.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 155576089
5-hexyl-4-(3-methylphenyl)-1H-pyrazol-3-amine
CID 114752939
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423
1-butyl-2-(3-methylphenyl)benzene
CID 174352877
N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935756
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]octanamide
CID 60552910
ethane;1-methyl-3-(2-propylphenyl)benzene
CID 145018385
5,8,14,17,23,26-hexakis-decyl-32,35-bis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 10235949
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
CID 59546699

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol?
The IUPAC name of 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol (CID 155575315) is 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol.
What is the SMILES notation for 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol?
The canonical SMILES for 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol is CCCCCc1ccc(-c2cccc(C)c2)c(O)c1-c1n[nH]c(C)n1.
What is the InChIKey of 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol?
The InChIKey is ZDBXHBLGPRRVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-4-5-6-9-16-11-12-18(17-10-7-8-14(2)13-17)20(25)19(16)21-22-15(3)23-24-21/h7-8,10-13,25H,4-6,9H2,1-3H3,(H,22,23,24).
What are the key properties of 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol?
6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol has a molecular weight of 335.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-pentylphenol is sourced from PubChem (CID 155575315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).