1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole

C16H16BrN3O2 — CID 2199831

IUPAC1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole
SMILESBrc1c(OCCOCCn2cncn2)ccc2ccccc12
InChIInChI=1S/C16H16BrN3O2/c17-16-14-4-2-1-3-13(14)5-6-15(16)22-10-9-21-8-7-20-12-18-11-19-20/h1-6,11-12H,7-10H2
InChIKeyKCQGBTCHVAMYBE-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole

1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole (PubChem CID 2199831) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole
PubChem CID2199831
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole
SMILESBrc1c(OCCOCCn2cncn2)ccc2ccccc12
InChIInChI=1S/C16H16BrN3O2/c17-16-14-4-2-1-3-13(14)5-6-15(16)22-10-9-21-8-7-20-12-18-11-19-20/h1-6,11-12H,7-10H2
InChIKeyKCQGBTCHVAMYBE-UHFFFAOYSA-N
XLogP3.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(2-propoxyethoxy)naphthalene
CID 106452980
1-[2-[2-(4-phenylphenoxy)ethoxy]ethyl]-1,2,4-triazole
CID 2199683
[1-[2-(1-bromonaphthalen-2-yl)oxyethyl]triazol-4-yl]methanamine
CID 62486309
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-2-methylimidazole
CID 61493455
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole
CID 2199939
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]piperidine
CID 63529278
1-bromo-2-(naphthalen-1-yloxymethoxy)naphthalene
CID 102526122
1-bromo-2-nonoxynaphthalene
CID 63529773
2-(1-bromonaphthalen-2-yl)oxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55795776
1-bromo-2-(3-methylbut-3-enoxy)naphthalene
CID 114472659
4-(1-bromonaphthalen-2-yl)oxypyrimidine
CID 61252042
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole (CID 2199831) is 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole is Brc1c(OCCOCCn2cncn2)ccc2ccccc12.
What is the InChIKey of 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole?
The InChIKey is KCQGBTCHVAMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c17-16-14-4-2-1-3-13(14)5-6-15(16)22-10-9-21-8-7-20-12-18-11-19-20/h1-6,11-12H,7-10H2.
What are the key properties of 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole?
1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole has a molecular weight of 362.23 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-bromonaphthalen-2-yl)oxyethoxy]ethyl]-1,2,4-triazole is sourced from PubChem (CID 2199831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).