1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone

C10H9ClN4O2 — CID 705687

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone
SMILESNc1nncn1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O2/c11-7-1-3-8(4-2-7)17-5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14)
InChIKeyDLGXLRDESOYOLE-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.23
Rot. Bonds3

About 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone

1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone (PubChem CID 705687) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone
PubChem CID705687
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone
SMILESNc1nncn1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O2/c11-7-1-3-8(4-2-7)17-5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14)
InChIKeyDLGXLRDESOYOLE-UHFFFAOYSA-N
XLogP1.23
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Phenoxy-N-(4H-[1,2,4]triazol-3-yl)-acetamide
CID 555301
Acetamide, 2-(2,4-dichlorophenoxy)-N-(s-triazol-3-yl)-
CID 99363
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-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
CID 2562649
2-(4-chlorophenoxy)-N-(2-propyl-2H-tetrazol-5-yl)acetamide
CID 648464
4-[4-(2,4-dichlorophenoxy)butanoyl]-4H-1,2,4-triazol-3-amine
CID 2215979
2-(2-chlorophenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 698936
2-(4-chlorophenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 13588900
N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47036477
2-(4-chlorophenoxy)-1-[5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-ethanone
CID 53193613

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone (CID 705687) is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone is Nc1nncn1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone?
The InChIKey is DLGXLRDESOYOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-7-1-3-8(4-2-7)17-5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone has a molecular weight of 252.66 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 705687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).