1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid

C11H9Cl2N3O3 — CID 28811222

IUPAC1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H9Cl2N3O3/c1-19-5-9-10(11(17)18)14-15-16(9)8-4-6(12)2-3-7(8)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyIKTZJQVBLWWSKR-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.42
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid

1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 28811222) has the molecular formula C11H9Cl2N3O3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID28811222
Molecular FormulaC11H9Cl2N3O3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Name1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H9Cl2N3O3/c1-19-5-9-10(11(17)18)14-15-16(9)8-4-6(12)2-3-7(8)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyIKTZJQVBLWWSKR-UHFFFAOYSA-N
XLogP2.42
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dichlorophenyl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 16651608
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82201327
2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
CID 82197850
(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198191
1-(4-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)triazole-4-carboxamide
CID 16651900
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138
1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid
CID 82206761
5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
CID 82207581

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 28811222) is 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is IKTZJQVBLWWSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3/c1-19-5-9-10(11(17)18)14-15-16(9)8-4-6(12)2-3-7(8)13/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 302.12 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 28811222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).