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

C12H13BrN4O2 — CID 97064315

IUPAC(2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESC[C@H](Oc1ccccc1Br)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H13BrN4O2/c1-8(19-10-5-3-2-4-9(10)13)12(18)14-6-11-15-7-16-17-11/h2-5,7-8H,6H2,1H3,(H,14,18)(H,15,16,17)/t8-/m0/s1
InChIKeyYCQMZCSQXYRADI-QMMMGPOBSA-N
MW325.17 g/mol
LogP1.65
Rot. Bonds5

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

(2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 97064315) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID97064315
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name(2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESC[C@H](Oc1ccccc1Br)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H13BrN4O2/c1-8(19-10-5-3-2-4-9(10)13)12(18)14-6-11-15-7-16-17-11/h2-5,7-8H,6H2,1H3,(H,14,18)(H,15,16,17)/t8-/m0/s1
InChIKeyYCQMZCSQXYRADI-QMMMGPOBSA-N
XLogP1.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 97064313
(2R)-2-(2-bromophenoxy)-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 95623315
(2S)-2-(2-bromophenoxy)-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 96526742
2-(2-bromophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 17173386
N-(2-aminoethyl)-2-(2-bromophenoxy)propanamide;hydrochloride
CID 119384173
2-(2-bromophenoxy)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119502634
2-(2-ethoxyphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983446
2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125
(2R)-2-(2-bromophenoxy)-N-[(2R)-2-cyanopropyl]propanamide
CID 95623381
(2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide
CID 96526936
2-(2-bromophenoxy)-N-(5-bromo-2-pyridinyl)propanamide
CID 45147944
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 97064315) is (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is C[C@H](Oc1ccccc1Br)C(=O)NCc1ncn[nH]1.
What is the InChIKey of (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is YCQMZCSQXYRADI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-8(19-10-5-3-2-4-9(10)13)12(18)14-6-11-15-7-16-17-11/h2-5,7-8H,6H2,1H3,(H,14,18)(H,15,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
(2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 325.17 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 97064315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).