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

C14H16ClN3O5 — CID 5271012

IUPAC6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O5/c15-10-3-1-9(2-4-10)5-12-13(21)16-14(22)18(17-12)8-23-11(6-19)7-20/h1-4,11,19-20H,5-8H2,(H,16,21,22)
InChIKeyCPOILKGVPQNOLI-UHFFFAOYSA-N
MW341.75 g/mol
LogP-0.50
Rot. Bonds7

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

6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 5271012) has the molecular formula C14H16ClN3O5 and a molecular weight of 341.75 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID5271012
Molecular FormulaC14H16ClN3O5
Molecular Weight341.75 g/mol
Exact Mass341.08
IUPAC Name6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O5/c15-10-3-1-9(2-4-10)5-12-13(21)16-14(22)18(17-12)8-23-11(6-19)7-20/h1-4,11,19-20H,5-8H2,(H,16,21,22)
InChIKeyCPOILKGVPQNOLI-UHFFFAOYSA-N
XLogP-0.50
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione (CID 5271012) is 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is CPOILKGVPQNOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O5/c15-10-3-1-9(2-4-10)5-12-13(21)16-14(22)18(17-12)8-23-11(6-19)7-20/h1-4,11,19-20H,5-8H2,(H,16,21,22).
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 341.75 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 5271012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).