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

C11H11BrN4O2 — CID 974892

IUPAC(2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)Nn1cnnc1
InChIInChI=1S/C11H11BrN4O2/c1-8(11(17)15-16-6-13-14-7-16)18-10-4-2-9(12)3-5-10/h2-8H,1H3,(H,15,17)/t8-/m0/s1
InChIKeyOUYQMRZXTZIAJD-QMMMGPOBSA-N
MW311.14 g/mol
LogP1.58
Rot. Bonds4

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

(2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide (PubChem CID 974892) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide
PubChem CID974892
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name(2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)Nn1cnnc1
InChIInChI=1S/C11H11BrN4O2/c1-8(11(17)15-16-6-13-14-7-16)18-10-4-2-9(12)3-5-10/h2-8H,1H3,(H,15,17)/t8-/m0/s1
InChIKeyOUYQMRZXTZIAJD-QMMMGPOBSA-N
XLogP1.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-(1,2,4-triazol-4-yl)acetamide
CID 814698
2-(4-bromo-2-chlorophenoxy)-N-(1,2,4-triazol-4-yl)acetamide
CID 2234820
2-(4-bromo-3-methylphenoxy)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 660879
2-(4-bromophenoxy)-N-(1-propyltetrazol-5-yl)acetamide
CID 851476
2-(4-bromo-2,5-dimethylphenoxy)-N-4H-1,2,4-triazol-4-ylacetamide
CID 1253774
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 2953838
2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]acetohydrazide
CID 4779956
2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 682757
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 718673
2-(3-bromophenoxy)-N-4H-1,2,4-triazol-3-ylacetamide
CID 698938
2-(4-bromo-3-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 1278249
4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide
CID 2111445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide (CID 974892) is (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide is C[C@H](Oc1ccc(Br)cc1)C(=O)Nn1cnnc1.
What is the InChIKey of (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is OUYQMRZXTZIAJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-8(11(17)15-16-6-13-14-7-16)18-10-4-2-9(12)3-5-10/h2-8H,1H3,(H,15,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
(2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 311.14 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 974892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).