2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

C18H19BrN4O2 — CID 86945897

IUPAC2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
SMILESCc1nnc(CN(C)C(=O)COc2ccc3cc(Br)ccc3c2)n1C
InChIInChI=1S/C18H19BrN4O2/c1-12-20-21-17(23(12)3)10-22(2)18(24)11-25-16-7-5-13-8-15(19)6-4-14(13)9-16/h4-9H,10-11H2,1-3H3
InChIKeyARNBXAQIXVFXIU-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.08
Rot. Bonds5

About 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide (PubChem CID 86945897) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
PubChem CID86945897
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC Name2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
SMILESCc1nnc(CN(C)C(=O)COc2ccc3cc(Br)ccc3c2)n1C
InChIInChI=1S/C18H19BrN4O2/c1-12-20-21-17(23(12)3)10-22(2)18(24)11-25-16-7-5-13-8-15(19)6-4-14(13)9-16/h4-9H,10-11H2,1-3H3
InChIKeyARNBXAQIXVFXIU-UHFFFAOYSA-N
XLogP3.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide (CID 86945897) is 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide is Cc1nnc(CN(C)C(=O)COc2ccc3cc(Br)ccc3c2)n1C.
What is the InChIKey of 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide?
The InChIKey is ARNBXAQIXVFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-12-20-21-17(23(12)3)10-22(2)18(24)11-25-16-7-5-13-8-15(19)6-4-14(13)9-16/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide?
2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide has a molecular weight of 403.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromonaphthalen-2-yl)oxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 86945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).