N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide

C10H7Cl3N4O2 — CID 977995

IUPACN-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ncn[nH]1
InChIInChI=1S/C10H7Cl3N4O2/c11-5-1-7(13)8(2-6(5)12)19-3-9(18)16-10-14-4-15-17-10/h1-2,4H,3H2,(H2,14,15,16,17,18)
InChIKeyVDYDEGKAGHIQDC-UHFFFAOYSA-N
MW321.55 g/mol
LogP2.78
Rot. Bonds4

About N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 977995) has the molecular formula C10H7Cl3N4O2 and a molecular weight of 321.55 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID977995
Molecular FormulaC10H7Cl3N4O2
Molecular Weight321.55 g/mol
Exact Mass319.96
IUPAC NameN-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ncn[nH]1
InChIInChI=1S/C10H7Cl3N4O2/c11-5-1-7(13)8(2-6(5)12)19-3-9(18)16-10-14-4-15-17-10/h1-2,4H,3H2,(H2,14,15,16,17,18)
InChIKeyVDYDEGKAGHIQDC-UHFFFAOYSA-N
XLogP2.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 977995) is N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is VDYDEGKAGHIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N4O2/c11-5-1-7(13)8(2-6(5)12)19-3-9(18)16-10-14-4-15-17-10/h1-2,4H,3H2,(H2,14,15,16,17,18).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 321.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 977995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).