2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide

C12H13ClN4O2 — CID 2995465

IUPAC2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nn2cnnc2)ccc1Cl
InChIInChI=1S/C12H13ClN4O2/c1-8-5-10(3-4-11(8)13)19-9(2)12(18)16-17-6-14-15-7-17/h3-7,9H,1-2H3,(H,16,18)
InChIKeySGHIVZLKMCDUSU-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.78
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide

2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide (PubChem CID 2995465) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide
PubChem CID2995465
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide
SMILESCc1cc(OC(C)C(=O)Nn2cnnc2)ccc1Cl
InChIInChI=1S/C12H13ClN4O2/c1-8-5-10(3-4-11(8)13)19-9(2)12(18)16-17-6-14-15-7-17/h3-7,9H,1-2H3,(H,16,18)
InChIKeySGHIVZLKMCDUSU-UHFFFAOYSA-N
XLogP1.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 704205
2-(4-chloro-2-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 720861
2-(2-chlorophenoxy)-N-(1,2,4-triazol-4-yl)acetamide
CID 772311
2-(4-chloro-3-methylphenoxy)-N-(1-propyltetrazol-5-yl)acetamide
CID 851478
2-(3-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)propanamide
CID 6471361
2-(2,4-dichlorophenoxy)-N-(4H-1,2,4-triazol-4-yl)propanamide
CID 3506212
2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 703736
N-((1H-1,2,4-triazol-3-yl)methyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 53319488
1-(3-amino-4H-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 705688
2-(4-chloro-3-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)propanamide
CID 2996451
2-(3-chloro-4-fluorophenoxy)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 2970363
2-(3,5-dimethylphenoxy)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 774434

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide (CID 2995465) is 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide is Cc1cc(OC(C)C(=O)Nn2cnnc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is SGHIVZLKMCDUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-8-5-10(3-4-11(8)13)19-9(2)12(18)16-17-6-14-15-7-17/h3-7,9H,1-2H3,(H,16,18).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide?
2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 280.72 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 2995465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).