3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

C17H12Cl2N4O3 — CID 59820598

IUPAC3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2cc(OCc3n[nH]c(=O)n3C)ccc2Cl)c1
InChIInChI=1S/C17H12Cl2N4O3/c1-20-11-5-10(18)6-13(7-11)26-15-8-12(3-4-14(15)19)25-9-16-21-22-17(24)23(16)2/h3-8H,9H2,2H3,(H,22,24)
InChIKeyOIOIWGWGHIHLKG-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.34
Rot. Bonds5

About 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 59820598) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID59820598
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Name3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2cc(OCc3n[nH]c(=O)n3C)ccc2Cl)c1
InChIInChI=1S/C17H12Cl2N4O3/c1-20-11-5-10(18)6-13(7-11)26-15-8-12(3-4-14(15)19)25-9-16-21-22-17(24)23(16)2/h3-8H,9H2,2H3,(H,22,24)
InChIKeyOIOIWGWGHIHLKG-UHFFFAOYSA-N
XLogP4.34
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 59820598) is 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is [C-]#[N+]c1cc(Cl)cc(Oc2cc(OCc3n[nH]c(=O)n3C)ccc2Cl)c1.
What is the InChIKey of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OIOIWGWGHIHLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c1-20-11-5-10(18)6-13(7-11)26-15-8-12(3-4-14(15)19)25-9-16-21-22-17(24)23(16)2/h3-8H,9H2,2H3,(H,22,24).
What are the key properties of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 391.21 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 59820598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).