5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid

C11H10ClN3O3 — CID 82207581

IUPAC5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1COc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O3/c1-15-9(10(11(16)17)13-14-15)6-18-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyQSONVBQPBZXWAV-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.75
Rot. Bonds4

About 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid

5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid (PubChem CID 82207581) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
PubChem CID82207581
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1COc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O3/c1-15-9(10(11(16)17)13-14-15)6-18-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyQSONVBQPBZXWAV-UHFFFAOYSA-N
XLogP1.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid
CID 82206761
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
2-[(4-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187383
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
3-[(4-chlorophenoxy)methyl]-8-methylimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255676
2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187768
1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[(4-chlorophenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 53214743
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135
2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 94946248

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid (CID 82207581) is 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid is Cn1nnc(C(=O)O)c1COc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid?
The InChIKey is QSONVBQPBZXWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-15-9(10(11(16)17)13-14-15)6-18-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid?
5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82207581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).