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

C13H14ClN3O4 — CID 5271010

IUPAC6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COCCO)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O4/c14-10-3-1-9(2-4-10)7-11-12(19)15-13(20)17(16-11)8-21-6-5-18/h1-4,18H,5-8H2,(H,15,19,20)
InChIKeyCROMQEXQIAASKX-UHFFFAOYSA-N
MW311.73 g/mol
LogP0.14
Rot. Bonds6

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

6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 5271010) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID5271010
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COCCO)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O4/c14-10-3-1-9(2-4-10)7-11-12(19)15-13(20)17(16-11)8-21-6-5-18/h1-4,18H,5-8H2,(H,15,19,20)
InChIKeyCROMQEXQIAASKX-UHFFFAOYSA-N
XLogP0.14
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione (CID 5271010) is 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(COCCO)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is CROMQEXQIAASKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c14-10-3-1-9(2-4-10)7-11-12(19)15-13(20)17(16-11)8-21-6-5-18/h1-4,18H,5-8H2,(H,15,19,20).
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione?
6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 311.73 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 5271010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).