2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide

C23H18Cl2N4O2 — CID 10479055

IUPAC2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide
SMILESO=C(Nc1ccccc1-c1nc(-c2ccccc2OCc2ccccc2)n[nH]1)C(Cl)Cl
InChIInChI=1S/C23H18Cl2N4O2/c24-20(25)23(30)26-18-12-6-4-10-16(18)21-27-22(29-28-21)17-11-5-7-13-19(17)31-14-15-8-2-1-3-9-15/h1-13,20H,14H2,(H,26,30)(H,27,28,29)
InChIKeyRUKWHYCBGLRNCA-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.46
Rot. Bonds7

About 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide

2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide (PubChem CID 10479055) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide
PubChem CID10479055
Molecular FormulaC23H18Cl2N4O2
Molecular Weight453.33 g/mol
Exact Mass452.08
IUPAC Name2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide
SMILESO=C(Nc1ccccc1-c1nc(-c2ccccc2OCc2ccccc2)n[nH]1)C(Cl)Cl
InChIInChI=1S/C23H18Cl2N4O2/c24-20(25)23(30)26-18-12-6-4-10-16(18)21-27-22(29-28-21)17-11-5-7-13-19(17)31-14-15-8-2-1-3-9-15/h1-13,20H,14H2,(H,26,30)(H,27,28,29)
InChIKeyRUKWHYCBGLRNCA-UHFFFAOYSA-N
XLogP5.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.46
H-Bond Donors ≤ 52
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 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide (CID 10479055) is 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide is O=C(Nc1ccccc1-c1nc(-c2ccccc2OCc2ccccc2)n[nH]1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide?
The InChIKey is RUKWHYCBGLRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c24-20(25)23(30)26-18-12-6-4-10-16(18)21-27-22(29-28-21)17-11-5-7-13-19(17)31-14-15-8-2-1-3-9-15/h1-13,20H,14H2,(H,26,30)(H,27,28,29).
What are the key properties of 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide?
2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide has a molecular weight of 453.33 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2-[3-(2-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 10479055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).