1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione

C17H13N5O3 — CID 139442930

IUPAC1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(-c2ccc3c(cnn3-c3ccccc3)c2)c1=O
InChIInChI=1S/C17H13N5O3/c1-20-15(23)19-16(24)21(17(20)25)13-7-8-14-11(9-13)10-18-22(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,23,24)
InChIKeyVEAKRXRKYAZYGL-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.56
Rot. Bonds2

About 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione

1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 139442930) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione
PubChem CID139442930
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(-c2ccc3c(cnn3-c3ccccc3)c2)c1=O
InChIInChI=1S/C17H13N5O3/c1-20-15(23)19-16(24)21(17(20)25)13-7-8-14-11(9-13)10-18-22(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,23,24)
InChIKeyVEAKRXRKYAZYGL-UHFFFAOYSA-N
XLogP0.56
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione (CID 139442930) is 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)[nH]c(=O)n(-c2ccc3c(cnn3-c3ccccc3)c2)c1=O.
What is the InChIKey of 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VEAKRXRKYAZYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-20-15(23)19-16(24)21(17(20)25)13-7-8-14-11(9-13)10-18-22(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,23,24).
What are the key properties of 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione?
1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 335.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-phenylindazol-5-yl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139442930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).