5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid

C15H13N3O3 — CID 82202306

IUPAC5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccccc1Cn1nnc(C(=O)O)c1-c1ccco1
InChIInChI=1S/C15H13N3O3/c1-10-5-2-3-6-11(10)9-18-14(12-7-4-8-21-12)13(15(19)20)16-17-18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFIQRCKBFDVBIKN-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.59
Rot. Bonds4

About 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid

5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 82202306) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID82202306
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccccc1Cn1nnc(C(=O)O)c1-c1ccco1
InChIInChI=1S/C15H13N3O3/c1-10-5-2-3-6-11(10)9-18-14(12-7-4-8-21-12)13(15(19)20)16-17-18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFIQRCKBFDVBIKN-UHFFFAOYSA-N
XLogP2.59
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
5-(furan-2-yl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82211199
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
5-(furan-2-yl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221240
5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232
1-(furan-2-ylmethyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644188
3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid
CID 68894801
1-(4-chlorophenyl)-5-(furan-2-yl)triazole-4-carboxylic acid
CID 17015040
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
5-amino-N-benzyl-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 20862522
5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 62054202

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid (CID 82202306) is 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid is Cc1ccccc1Cn1nnc(C(=O)O)c1-c1ccco1.
What is the InChIKey of 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is FIQRCKBFDVBIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10-5-2-3-6-11(10)9-18-14(12-7-4-8-21-12)13(15(19)20)16-17-18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid?
5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).