4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole

C30H37N3 — CID 163898147

IUPAC4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole
SMILESCCCCC(C)(C)c1nnc(-c2cccc(C3=CC=CCC3C)c2)n1-c1ccc(C)cc1C
InChIInChI=1S/C30H37N3/c1-7-8-18-30(5,6)29-32-31-28(33(29)27-17-16-21(2)19-23(27)4)25-14-11-13-24(20-25)26-15-10-9-12-22(26)3/h9-11,13-17,19-20,22H,7-8,12,18H2,1-6H3
InChIKeyQHMHRHCDOHREKA-UHFFFAOYSA-N
MW439.65 g/mol
LogP8.00
Rot. Bonds7

About 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole (PubChem CID 163898147) has the molecular formula C30H37N3 and a molecular weight of 439.65 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole
PubChem CID163898147
Molecular FormulaC30H37N3
Molecular Weight439.65 g/mol
Exact Mass439.30
IUPAC Name4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole
SMILESCCCCC(C)(C)c1nnc(-c2cccc(C3=CC=CCC3C)c2)n1-c1ccc(C)cc1C
InChIInChI=1S/C30H37N3/c1-7-8-18-30(5,6)29-32-31-28(33(29)27-17-16-21(2)19-23(27)4)25-14-11-13-24(20-25)26-15-10-9-12-22(26)3/h9-11,13-17,19-20,22H,7-8,12,18H2,1-6H3
InChIKeyQHMHRHCDOHREKA-UHFFFAOYSA-N
XLogP8.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole
CID 138719191
4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide
CID 157280457
4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
CID 131973940
3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
CID 164927643
3-(2-methylhexan-2-yl)-4-(2-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenyl]-1,2,4-triazole
CID 164927645
4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole
CID 164927648
4-(4-tert-butyl-2-methylphenyl)-3-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-[3,5-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole;3-(2,5-dimethylphenyl)-4-(2-methylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-4-(2-methyl-4-phenylphenyl)-5-phenyl-1,2,4-triazole;3-(2-methylpentan-2-yl)-4-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole;3-(2-methylpentan-2-yl)-4-(2-methyl-4-phenylphenyl)-5-phenyl-1,2,4-triazole;bis(4-(2-methylphenyl)-3-(3-methylphenyl)-5-phenyl-1,2,4-triazole)
CID 160929600
4-(4-tert-butyl-2-methylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(3,5-ditert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole;pentakis(iridium)
CID 157246103
4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole
CID 131974021
3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole
CID 164927700
4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole
CID 131973989
3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 158282021

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole (CID 163898147) is 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole is CCCCC(C)(C)c1nnc(-c2cccc(C3=CC=CCC3C)c2)n1-c1ccc(C)cc1C.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole?
The InChIKey is QHMHRHCDOHREKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3/c1-7-8-18-30(5,6)29-32-31-28(33(29)27-17-16-21(2)19-23(27)4)25-14-11-13-24(20-25)26-15-10-9-12-22(26)3/h9-11,13-17,19-20,22H,7-8,12,18H2,1-6H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole has a molecular weight of 439.65 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 163898147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).