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

C12H13ClN4O2 — CID 887554

IUPAC2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C12H13ClN4O2/c1-12(2,10(18)16-11-14-7-15-17-11)19-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H2,14,15,16,17,18)
InChIKeySJIUJMKHDHFFLI-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.25
Rot. Bonds4

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

2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 887554) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID887554
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C12H13ClN4O2/c1-12(2,10(18)16-11-14-7-15-17-11)19-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H2,14,15,16,17,18)
InChIKeySJIUJMKHDHFFLI-UHFFFAOYSA-N
XLogP2.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 887554) is 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is SJIUJMKHDHFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-12(2,10(18)16-11-14-7-15-17-11)19-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 280.72 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 887554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).