3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole

C23H27Cl2N3 — CID 138719191

IUPAC3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole
SMILESCCCCC(C)(C)c1nnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(C)cc1C
InChIInChI=1S/C23H27Cl2N3/c1-6-7-12-23(4,5)22-27-26-21(17-9-10-18(24)19(25)14-17)28(22)20-11-8-15(2)13-16(20)3/h8-11,13-14H,6-7,12H2,1-5H3
InChIKeyCIENFDQIPWFXDD-UHFFFAOYSA-N
MW416.40 g/mol
LogP7.33
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole

3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole (PubChem CID 138719191) has the molecular formula C23H27Cl2N3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole
PubChem CID138719191
Molecular FormulaC23H27Cl2N3
Molecular Weight416.40 g/mol
Exact Mass415.16
IUPAC Name3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole
SMILESCCCCC(C)(C)c1nnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(C)cc1C
InChIInChI=1S/C23H27Cl2N3/c1-6-7-12-23(4,5)22-27-26-21(17-9-10-18(24)19(25)14-17)28(22)20-11-8-15(2)13-16(20)3/h8-11,13-14H,6-7,12H2,1-5H3
InChIKeyCIENFDQIPWFXDD-UHFFFAOYSA-N
XLogP7.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole (CID 138719191) is 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole is CCCCC(C)(C)c1nnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(C)cc1C.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole?
The InChIKey is CIENFDQIPWFXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3/c1-6-7-12-23(4,5)22-27-26-21(17-9-10-18(24)19(25)14-17)28(22)20-11-8-15(2)13-16(20)3/h8-11,13-14H,6-7,12H2,1-5H3.
What are the key properties of 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole?
3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole has a molecular weight of 416.40 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)-5-(2-methylhexan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 138719191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).