1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid

C10H8ClN3O2 — CID 838346

IUPAC1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
InChIKeyKIIHNAFDWWCCQJ-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.93
Rot. Bonds2

About 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid

1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 838346) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID838346
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
InChIKeyKIIHNAFDWWCCQJ-UHFFFAOYSA-N
XLogP1.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid (CID 838346) is 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is KIIHNAFDWWCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16).
What are the key properties of 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 237.65 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 838346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).