3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole

C31H37N3 — CID 131974038

IUPAC3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCCCCCc1cc(C)c(-c2nnc(-c3cccc(CC)c3)n2-c2ccccc2C)c(C)c1
InChIInChI=1S/C31H37N3/c1-6-8-9-10-15-26-19-23(4)29(24(5)20-26)31-33-32-30(27-17-13-16-25(7-2)21-27)34(31)28-18-12-11-14-22(28)3/h11-14,16-21H,6-10,15H2,1-5H3
InChIKeyNIMDBLDQYKCPLW-UHFFFAOYSA-N
MW451.66 g/mol
LogP8.21
Rot. Bonds9

About 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole

3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 131974038) has the molecular formula C31H37N3 and a molecular weight of 451.66 g/mol. Its IUPAC name is 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID131974038
Molecular FormulaC31H37N3
Molecular Weight451.66 g/mol
Exact Mass451.30
IUPAC Name3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCCCCCc1cc(C)c(-c2nnc(-c3cccc(CC)c3)n2-c2ccccc2C)c(C)c1
InChIInChI=1S/C31H37N3/c1-6-8-9-10-15-26-19-23(4)29(24(5)20-26)31-33-32-30(27-17-13-16-25(7-2)21-27)34(31)28-18-12-11-14-22(28)3/h11-14,16-21H,6-10,15H2,1-5H3
InChIKeyNIMDBLDQYKCPLW-UHFFFAOYSA-N
XLogP8.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octylazulene
CID 101406191
3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 158282021
[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide
CID 87818618
[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166362
2-methyl-4-nonyl-6-phenylphenol
CID 174342860
4-(2-methylphenyl)-3-[3-[3-[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-2-[[3-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]propyl]phenyl]-1,2,4-triazole
CID 58059150
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
1,3-di(tetradecyl)benzene
CID 91053224
3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
CID 164927643
4-(3-butylphenyl)-2,6-dimethylphenol
CID 157070879
acetaldehyde;1-methyl-3-(3-octylphenyl)benzene
CID 142319117
[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)
CID 87820131

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole (CID 131974038) is 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole is CCCCCCc1cc(C)c(-c2nnc(-c3cccc(CC)c3)n2-c2ccccc2C)c(C)c1.
What is the InChIKey of 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is NIMDBLDQYKCPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3/c1-6-8-9-10-15-26-19-23(4)29(24(5)20-26)31-33-32-30(27-17-13-16-25(7-2)21-27)34(31)28-18-12-11-14-22(28)3/h11-14,16-21H,6-10,15H2,1-5H3.
What are the key properties of 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 451.66 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 131974038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).