1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid

C4H4ClN3O2 — CID 154094691

IUPAC1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(CCl)n1
InChIInChI=1S/C4H4ClN3O2/c5-1-8-2-6-3(7-8)4(9)10/h2H,1H2,(H,9,10)
InChIKeyQTUPGXDCEZWBTJ-UHFFFAOYSA-N
MW161.55 g/mol
LogP0.17
Rot. Bonds2

About 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid

1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 154094691) has the molecular formula C4H4ClN3O2 and a molecular weight of 161.55 g/mol. Its IUPAC name is 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID154094691
Molecular FormulaC4H4ClN3O2
Molecular Weight161.55 g/mol
Exact Mass161.00
IUPAC Name1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(CCl)n1
InChIInChI=1S/C4H4ClN3O2/c5-1-8-2-6-3(7-8)4(9)10/h2H,1H2,(H,9,10)
InChIKeyQTUPGXDCEZWBTJ-UHFFFAOYSA-N
XLogP0.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid (CID 154094691) is 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(CCl)n1.
What is the InChIKey of 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is QTUPGXDCEZWBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O2/c5-1-8-2-6-3(7-8)4(9)10/h2H,1H2,(H,9,10).
What are the key properties of 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid?
1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 161.55 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 154094691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).