4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide

C13H15BrN4O2 — CID 78927713

IUPAC4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCc1nc(NC(=O)CCCOc2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H15BrN4O2/c1-9-15-13(18-17-9)16-12(19)3-2-8-20-11-6-4-10(14)5-7-11/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18,19)
InChIKeyCRTRDOJXNZHHMX-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.67
Rot. Bonds6

About 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide

4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide (PubChem CID 78927713) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
PubChem CID78927713
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCc1nc(NC(=O)CCCOc2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H15BrN4O2/c1-9-15-13(18-17-9)16-12(19)3-2-8-20-11-6-4-10(14)5-7-11/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18,19)
InChIKeyCRTRDOJXNZHHMX-UHFFFAOYSA-N
XLogP2.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927671
3-(4-methylphenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927615
4-(4-bromophenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)butanamide
CID 43399152
4-(4-bromophenoxy)-N-pyridin-4-ylbutanamide
CID 27700039
4-(4-bromophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]butanamide
CID 27760159
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 19218771
4-(4-bromophenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2679212
4-(4-bromophenoxy)-N-(4-fluoro-2-methylphenyl)butanamide
CID 2526499
4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide
CID 18292221
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
4-(4-bromophenoxy)-N-(2,5-difluorophenyl)butanamide
CID 26360943
4-(4-bromophenoxy)-N-(2,4-difluorophenyl)butanamide
CID 3411864

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide (CID 78927713) is 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide is Cc1nc(NC(=O)CCCOc2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The InChIKey is CRTRDOJXNZHHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-9-15-13(18-17-9)16-12(19)3-2-8-20-11-6-4-10(14)5-7-11/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide has a molecular weight of 339.19 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide is sourced from PubChem (CID 78927713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).