1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone

C14H17BrN4O2 — CID 116541331

IUPAC1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
SMILESCCCn1ncnc1COc1c(N)cc(Br)cc1C(C)=O
InChIInChI=1S/C14H17BrN4O2/c1-3-4-19-13(17-8-18-19)7-21-14-11(9(2)20)5-10(15)6-12(14)16/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyJSSOVOGAKVTFPZ-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.81
Rot. Bonds6

About 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone

1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone (PubChem CID 116541331) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
PubChem CID116541331
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
SMILESCCCn1ncnc1COc1c(N)cc(Br)cc1C(C)=O
InChIInChI=1S/C14H17BrN4O2/c1-3-4-19-13(17-8-18-19)7-21-14-11(9(2)20)5-10(15)6-12(14)16/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyJSSOVOGAKVTFPZ-UHFFFAOYSA-N
XLogP2.81
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 107873570
3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 81499921
1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone
CID 106449370
2-(2-acetyl-6-amino-4-bromophenoxy)-N-butylacetamide
CID 116541403
methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 106955064
2-(2-acetyl-6-amino-4-bromophenoxy)-N-carbamoylacetamide
CID 116541385
1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone
CID 114345665
1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone
CID 116541394
1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541361
2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenol
CID 114764440
1-[2-(2-acetyl-6-amino-4-bromophenoxy)ethyl]pyridin-2-one
CID 116541213
ethyl N-[4-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]carbamate
CID 122155317

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone (CID 116541331) is 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone is CCCn1ncnc1COc1c(N)cc(Br)cc1C(C)=O.
What is the InChIKey of 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The InChIKey is JSSOVOGAKVTFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-3-4-19-13(17-8-18-19)7-21-14-11(9(2)20)5-10(15)6-12(14)16/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone has a molecular weight of 353.22 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone is sourced from PubChem (CID 116541331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).