2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C12H13ClN4O2 — CID 53319488

IUPAC2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)NCc2ncn[nH]2)ccc1Cl
InChIInChI=1S/C12H13ClN4O2/c1-8-4-9(2-3-10(8)13)19-6-12(18)14-5-11-15-7-16-17-11/h2-4,7H,5-6H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyBXXXNVMGIOZVQJ-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.46
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 53319488) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID53319488
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)NCc2ncn[nH]2)ccc1Cl
InChIInChI=1S/C12H13ClN4O2/c1-8-4-9(2-3-10(8)13)19-6-12(18)14-5-11-15-7-16-17-11/h2-4,7H,5-6H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyBXXXNVMGIOZVQJ-UHFFFAOYSA-N
XLogP1.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 53319488) is 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is Cc1cc(OCC(=O)NCc2ncn[nH]2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is BXXXNVMGIOZVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-8-4-9(2-3-10(8)13)19-6-12(18)14-5-11-15-7-16-17-11/h2-4,7H,5-6H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 280.72 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 53319488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).