4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one

C9H9ClN4O2 — CID 11791327

IUPAC4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one
SMILESNn1c(COc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C9H9ClN4O2/c10-6-1-3-7(4-2-6)16-5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKeyFKRWMHVIKMEGDC-UHFFFAOYSA-N
MW240.65 g/mol
LogP0.52
Rot. Bonds3

About 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one

4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 11791327) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one
PubChem CID11791327
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Name4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one
SMILESNn1c(COc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C9H9ClN4O2/c10-6-1-3-7(4-2-6)16-5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKeyFKRWMHVIKMEGDC-UHFFFAOYSA-N
XLogP0.52
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-5-((4-chlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2546244
4-Amino-5-((2,4-dichlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3037944
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-(1-(4-chlorophenoxy)ethyl)-
CID 3087632
3-[(4-Fluorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565172
5-[(4-chlorophenoxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CID 1133229
3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 3181593
3-(Phenoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067211
4-Amino-5-(4-chlorophenoxymethyl)-2-(2-cyanoethyl)-2H-1,2,4-triazole-3(4H)-thione monohydrate
CID 139069450
4-amino-3-[(3,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 804544
1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine
CID 67579571
3-[(4-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 141217125
3-[(2-Chlorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565189

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one (CID 11791327) is 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one is Nn1c(COc2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FKRWMHVIKMEGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c10-6-1-3-7(4-2-6)16-5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15).
What are the key properties of 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one?
4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 240.65 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 11791327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).