2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide

C11H11BrN4O2 — CID 2953838

IUPAC2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H11BrN4O2/c1-7(10(17)15-11-13-6-14-16-11)18-9-4-2-8(12)3-5-9/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKeyQOCSERUSKLYUIN-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.97
Rot. Bonds4

About 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide

2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 2953838) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID2953838
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H11BrN4O2/c1-7(10(17)15-11-13-6-14-16-11)18-9-4-2-8(12)3-5-9/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKeyQOCSERUSKLYUIN-UHFFFAOYSA-N
XLogP1.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Phenoxy-N-(4H-[1,2,4]triazol-3-yl)-acetamide
CID 555301
2-(4-bromo-2-chlorophenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 885757
2-(4-bromo-2-tert-butylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 1119557
2-(4-ethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 698942
2-(2-bromo-4-ethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 7375770
2-(2-bromo-4-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 719106
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
CID 118165760
2-(4-bromophenoxy)-N-(1-propyltetrazol-5-yl)acetamide
CID 851476
2-(3-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)propanamide
CID 6471361
4-phenoxy-N-(4H-1,2,4-triazol-3-yl)butanamide
CID 1570043
2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 682757
2-(4-methoxyphenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 703717

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 2953838) is 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide is CC(Oc1ccc(Br)cc1)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is QOCSERUSKLYUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7(10(17)15-11-13-6-14-16-11)18-9-4-2-8(12)3-5-9/h2-7H,1H3,(H2,13,14,15,16,17).
What are the key properties of 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide?
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 311.14 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 2953838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).