1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole

C10H10BrN3O2 — CID 135184043

IUPAC1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole
SMILESCOCOc1cc(Br)ccc1-n1cncn1
InChIInChI=1S/C10H10BrN3O2/c1-15-7-16-10-4-8(11)2-3-9(10)14-6-12-5-13-14/h2-6H,7H2,1H3
InChIKeyYLRDPSWWOKPWEP-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.01
Rot. Bonds4

About 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole

1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole (PubChem CID 135184043) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole
PubChem CID135184043
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole
SMILESCOCOc1cc(Br)ccc1-n1cncn1
InChIInChI=1S/C10H10BrN3O2/c1-15-7-16-10-4-8(11)2-3-9(10)14-6-12-5-13-14/h2-6H,7H2,1H3
InChIKeyYLRDPSWWOKPWEP-UHFFFAOYSA-N
XLogP2.01
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole (CID 135184043) is 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole is COCOc1cc(Br)ccc1-n1cncn1.
What is the InChIKey of 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole?
The InChIKey is YLRDPSWWOKPWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-15-7-16-10-4-8(11)2-3-9(10)14-6-12-5-13-14/h2-6H,7H2,1H3.
What are the key properties of 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole?
1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole has a molecular weight of 284.11 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 135184043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).