1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C12H10F3N3O3 — CID 102642733

IUPAC1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O3/c1-21-8-4-2-7(3-5-8)6-18-10(12(13,14)15)9(11(19)20)16-17-18/h2-5H,6H2,1H3,(H,19,20)
InChIKeyMUDHZUBJQWEFNQ-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.05
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642733) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642733
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O3/c1-21-8-4-2-7(3-5-8)6-18-10(12(13,14)15)9(11(19)20)16-17-18/h2-5H,6H2,1H3,(H,19,20)
InChIKeyMUDHZUBJQWEFNQ-UHFFFAOYSA-N
XLogP2.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642933
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422403
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642733) is 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is MUDHZUBJQWEFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-21-8-4-2-7(3-5-8)6-18-10(12(13,14)15)9(11(19)20)16-17-18/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).