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

C17H16ClN3O3 — CID 110187843

IUPAC3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(COc2ccc(C3=NCC(=O)NN3)cc2Cl)cc1
InChIInChI=1S/C17H16ClN3O3/c1-23-13-5-2-11(3-6-13)10-24-15-7-4-12(8-14(15)18)17-19-9-16(22)20-21-17/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyCDNRZPDEPNKEJR-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.31
Rot. Bonds5

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

3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 110187843) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID110187843
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCOc1ccc(COc2ccc(C3=NCC(=O)NN3)cc2Cl)cc1
InChIInChI=1S/C17H16ClN3O3/c1-23-13-5-2-11(3-6-13)10-24-15-7-4-12(8-14(15)18)17-19-9-16(22)20-21-17/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyCDNRZPDEPNKEJR-UHFFFAOYSA-N
XLogP2.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 110187843) is 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is COc1ccc(COc2ccc(C3=NCC(=O)NN3)cc2Cl)cc1.
What is the InChIKey of 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is CDNRZPDEPNKEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-23-13-5-2-11(3-6-13)10-24-15-7-4-12(8-14(15)18)17-19-9-16(22)20-21-17/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 345.79 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 110187843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).