1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide

C20H16F6N4O2 — CID 164628782

IUPAC1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C20H16F6N4O2/c1-11-3-8-15(9-12(11)2)30-10-16(28-29-30)17(31)27-14-6-4-13(5-7-14)18(32,19(21,22)23)20(24,25)26/h3-10,32H,1-2H3,(H,27,31)
InChIKeyRZCGAQJBVPAAHR-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.45
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide

1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide (PubChem CID 164628782) has the molecular formula C20H16F6N4O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
PubChem CID164628782
Molecular FormulaC20H16F6N4O2
Molecular Weight458.36 g/mol
Exact Mass458.12
IUPAC Name1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C20H16F6N4O2/c1-11-3-8-15(9-12(11)2)30-10-16(28-29-30)17(31)27-14-6-4-13(5-7-14)18(32,19(21,22)23)20(24,25)26/h3-10,32H,1-2H3,(H,27,31)
InChIKeyRZCGAQJBVPAAHR-UHFFFAOYSA-N
XLogP4.45
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580153
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38951839
N-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332635
N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332712
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391
N-(5-chloro-2-methylphenyl)-1-(3-hydroxy-4-methylphenyl)triazole-4-carboxamide
CID 155591167
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332630
N-(4-tert-butylphenyl)-1-methyltriazole-4-carboxamide
CID 110439460
N-(4-bromophenyl)-1-phenyltriazole-4-carboxamide
CID 39087725
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665
N-[4-[4-(2,2-dimethylpropanoyl)triazol-1-yl]phenyl]-4-hydroxybenzamide
CID 58408827
2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol
CID 71594875

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide (CID 164628782) is 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
The InChIKey is RZCGAQJBVPAAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2/c1-11-3-8-15(9-12(11)2)30-10-16(28-29-30)17(31)27-14-6-4-13(5-7-14)18(32,19(21,22)23)20(24,25)26/h3-10,32H,1-2H3,(H,27,31).
What are the key properties of 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 164628782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).