3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid

C9H5Cl2N3O2 — CID 56737253

IUPAC3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(-n2cnnc2)c1
InChIInChI=1S/C9H5Cl2N3O2/c10-6-1-5(9(15)16)2-7(8(6)11)14-3-12-13-4-14/h1-4H,(H,15,16)
InChIKeyPBUSBGFYCPBYEO-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.27
Rot. Bonds2

About 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid

3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid (PubChem CID 56737253) has the molecular formula C9H5Cl2N3O2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid
PubChem CID56737253
Molecular FormulaC9H5Cl2N3O2
Molecular Weight258.06 g/mol
Exact Mass256.98
IUPAC Name3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(-n2cnnc2)c1
InChIInChI=1S/C9H5Cl2N3O2/c10-6-1-5(9(15)16)2-7(8(6)11)14-3-12-13-4-14/h1-4H,(H,15,16)
InChIKeyPBUSBGFYCPBYEO-UHFFFAOYSA-N
XLogP2.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid (CID 56737253) is 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1cc(Cl)c(Cl)c(-n2cnnc2)c1.
What is the InChIKey of 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is PBUSBGFYCPBYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O2/c10-6-1-5(9(15)16)2-7(8(6)11)14-3-12-13-4-14/h1-4H,(H,15,16).
What are the key properties of 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid?
3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 258.06 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 56737253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).