1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid

C14H17N3O3 — CID 125457269

IUPAC1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)nc2CC(C)C)c1
InChIInChI=1S/C14H17N3O3/c1-9(2)7-12-15-13(14(18)19)16-17(12)10-5-4-6-11(8-10)20-3/h4-6,8-9H,7H2,1-3H3,(H,18,19)
InChIKeyMLDCRUMWCNRWEG-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.17
Rot. Bonds5

About 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid

1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 125457269) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID125457269
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)nc2CC(C)C)c1
InChIInChI=1S/C14H17N3O3/c1-9(2)7-12-15-13(14(18)19)16-17(12)10-5-4-6-11(8-10)20-3/h4-6,8-9H,7H2,1-3H3,(H,18,19)
InChIKeyMLDCRUMWCNRWEG-UHFFFAOYSA-N
XLogP2.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652557
1-(3-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361913
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
propan-2-yl 2-[4-(3-methoxyphenyl)piperazin-1-yl]acetate
CID 60690618
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817614
4-methoxy-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117232958
2-[5-methoxy-1-(3-methoxyphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 117124014
1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 114797921
2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 114798749

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid (CID 125457269) is 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid is COc1cccc(-n2nc(C(=O)O)nc2CC(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is MLDCRUMWCNRWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)7-12-15-13(14(18)19)16-17(12)10-5-4-6-11(8-10)20-3/h4-6,8-9H,7H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid?
1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 125457269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).