2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one

C8H6ClN3O — CID 135588404

IUPAC2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-8(13)10-5-11-12/h1-5H,(H,10,11,13)
InChIKeyXJIFRQPMGXVSEA-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.21
Rot. Bonds1

About 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one

2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 135588404) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID135588404
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-8(13)10-5-11-12/h1-5H,(H,10,11,13)
InChIKeyXJIFRQPMGXVSEA-UHFFFAOYSA-N
XLogP1.21
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Monuron
CID 8800
Monomethylmonuron
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Urea, N-(4-chlorophenyl)-N'-(1-methylethyl)-
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Chloro Fluoro Triazolin-3-one
CID 9882096
1-Allyl-3-(4-chlorophenyl)urea
CID 1590833
N-methyl-N'-(4-chlorophenyl)-N-nitrosourea
CID 91575
Bicarbamimide, 2-(o-chlorophenyl)-3-methyl-
CID 215069
N-(4-Chlorophenyl)-N'-ethylurea
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Monuron D6
CID 76974695

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one (CID 135588404) is 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is XJIFRQPMGXVSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-8(13)10-5-11-12/h1-5H,(H,10,11,13).
What are the key properties of 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 195.61 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135588404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).