4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione

C19H18ClN3O4 — CID 68700414

IUPAC4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESCOCc1cccc(-n2nc(OC)c(=O)n(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C19H18ClN3O4/c1-26-12-14-4-3-5-16(10-14)23-19(25)22(18(24)17(21-23)27-2)11-13-6-8-15(20)9-7-13/h3-10H,11-12H2,1-2H3
InChIKeyPAVNCFKBMNSJPC-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.25
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione

4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 68700414) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID68700414
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESCOCc1cccc(-n2nc(OC)c(=O)n(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C19H18ClN3O4/c1-26-12-14-4-3-5-16(10-14)23-19(25)22(18(24)17(21-23)27-2)11-13-6-8-15(20)9-7-13/h3-10H,11-12H2,1-2H3
InChIKeyPAVNCFKBMNSJPC-UHFFFAOYSA-N
XLogP2.25
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione (CID 68700414) is 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione is COCc1cccc(-n2nc(OC)c(=O)n(Cc3ccc(Cl)cc3)c2=O)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is PAVNCFKBMNSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-26-12-14-4-3-5-16(10-14)23-19(25)22(18(24)17(21-23)27-2)11-13-6-8-15(20)9-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione?
4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 387.82 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68700414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).