2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid

C10H8ClN3O3 — CID 150740809

IUPAC2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)C(Cl)(Oc1ccccc1)n1cncn1
InChIInChI=1S/C10H8ClN3O3/c11-10(9(15)16,14-7-12-6-13-14)17-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyJTUQFEKJTVOXAA-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.29
Rot. Bonds4

About 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid

2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid (PubChem CID 150740809) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid
PubChem CID150740809
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)C(Cl)(Oc1ccccc1)n1cncn1
InChIInChI=1S/C10H8ClN3O3/c11-10(9(15)16,14-7-12-6-13-14)17-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyJTUQFEKJTVOXAA-UHFFFAOYSA-N
XLogP1.29
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid (CID 150740809) is 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid is O=C(O)C(Cl)(Oc1ccccc1)n1cncn1.
What is the InChIKey of 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid?
The InChIKey is JTUQFEKJTVOXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c11-10(9(15)16,14-7-12-6-13-14)17-8-4-2-1-3-5-8/h1-7H,(H,15,16).
What are the key properties of 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid?
2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid has a molecular weight of 253.65 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 150740809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).