4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole

C17H25N3 — CID 164927648

IUPAC4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole
SMILESCCCCC(C)(C)c1nncn1-c1ccc(C)cc1C
InChIInChI=1S/C17H25N3/c1-6-7-10-17(4,5)16-19-18-12-20(16)15-9-8-13(2)11-14(15)3/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyFWYLXIHATRAZRN-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.35
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole (PubChem CID 164927648) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole
PubChem CID164927648
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole
SMILESCCCCC(C)(C)c1nncn1-c1ccc(C)cc1C
InChIInChI=1S/C17H25N3/c1-6-7-10-17(4,5)16-19-18-12-20(16)15-9-8-13(2)11-14(15)3/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyFWYLXIHATRAZRN-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.35
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-ethylsulfanyl-1,2,4-triazole
CID 78765150
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole
CID 100742921
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
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
4-tert-butyl-3-(2,4-dimethylphenyl)-1,2,4-triazole
CID 113301166
4-(2,4-dimethylphenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 31971974
4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 18146636
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18146446
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol
CID 110885129
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40583457

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole (CID 164927648) is 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole is CCCCC(C)(C)c1nncn1-c1ccc(C)cc1C.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole?
The InChIKey is FWYLXIHATRAZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-6-7-10-17(4,5)16-19-18-12-20(16)15-9-8-13(2)11-14(15)3/h8-9,11-12H,6-7,10H2,1-5H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole has a molecular weight of 271.41 g/mol, XLogP of 4.35, 5 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-(2-methylhexan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 164927648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).