3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one

C10H10ClN3O2 — CID 110187680

IUPAC3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(C2=NCC(=O)NN2)cc1Cl
InChIInChI=1S/C10H10ClN3O2/c1-16-8-3-2-6(4-7(8)11)10-12-5-9(15)13-14-10/h2-4H,5H2,1H3,(H,12,14)(H,13,15)
InChIKeyKIBMOBIGNIDSBJ-UHFFFAOYSA-N
MW239.66 g/mol
LogP0.73
Rot. Bonds2

About 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one

3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 110187680) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID110187680
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(C2=NCC(=O)NN2)cc1Cl
InChIInChI=1S/C10H10ClN3O2/c1-16-8-3-2-6(4-7(8)11)10-12-5-9(15)13-14-10/h2-4H,5H2,1H3,(H,12,14)(H,13,15)
InChIKeyKIBMOBIGNIDSBJ-UHFFFAOYSA-N
XLogP0.73
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 110187680) is 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one is COc1ccc(C2=NCC(=O)NN2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is KIBMOBIGNIDSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-16-8-3-2-6(4-7(8)11)10-12-5-9(15)13-14-10/h2-4H,5H2,1H3,(H,12,14)(H,13,15).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 239.66 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 110187680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).