1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole

C18H16F3N3O — CID 139062661

IUPAC1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C)c(C)c3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c1-11-4-7-14(10-12(11)2)24-17(18(19,20)21)16(22-23-24)13-5-8-15(25-3)9-6-13/h4-10H,1-3H3
InChIKeyVMIVYBVXFBIYSD-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.58
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole

1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole (PubChem CID 139062661) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole
PubChem CID139062661
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C)c(C)c3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c1-11-4-7-14(10-12(11)2)24-17(18(19,20)21)16(22-23-24)13-5-8-15(25-3)9-6-13/h4-10H,1-3H3
InChIKeyVMIVYBVXFBIYSD-UHFFFAOYSA-N
XLogP4.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole (CID 139062661) is 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole is COc1ccc(-c2nnn(-c3ccc(C)c(C)c3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole?
The InChIKey is VMIVYBVXFBIYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-11-4-7-14(10-12(11)2)24-17(18(19,20)21)16(22-23-24)13-5-8-15(25-3)9-6-13/h4-10H,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole?
1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole has a molecular weight of 347.34 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)triazole is sourced from PubChem (CID 139062661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).