1-(2-methylphenyl)-1,2,4-triazinan-3-one

C10H13N3O — CID 10797791

IUPAC1-(2-methylphenyl)-1,2,4-triazinan-3-one
SMILESCc1ccccc1N1CCNC(=O)N1
InChIInChI=1S/C10H13N3O/c1-8-4-2-3-5-9(8)13-7-6-11-10(14)12-13/h2-5H,6-7H2,1H3,(H2,11,12,14)
InChIKeyRBVUNPAFNNWXDD-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.03
Rot. Bonds1

About 1-(2-methylphenyl)-1,2,4-triazinan-3-one

1-(2-methylphenyl)-1,2,4-triazinan-3-one (PubChem CID 10797791) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(2-methylphenyl)-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-1,2,4-triazinan-3-one
PubChem CID10797791
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name1-(2-methylphenyl)-1,2,4-triazinan-3-one
SMILESCc1ccccc1N1CCNC(=O)N1
InChIInChI=1S/C10H13N3O/c1-8-4-2-3-5-9(8)13-7-6-11-10(14)12-13/h2-5H,6-7H2,1H3,(H2,11,12,14)
InChIKeyRBVUNPAFNNWXDD-UHFFFAOYSA-N
XLogP1.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-1,2,4-triazinan-3-one?
The IUPAC name of 1-(2-methylphenyl)-1,2,4-triazinan-3-one (CID 10797791) is 1-(2-methylphenyl)-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-(2-methylphenyl)-1,2,4-triazinan-3-one?
The canonical SMILES for 1-(2-methylphenyl)-1,2,4-triazinan-3-one is Cc1ccccc1N1CCNC(=O)N1.
What is the InChIKey of 1-(2-methylphenyl)-1,2,4-triazinan-3-one?
The InChIKey is RBVUNPAFNNWXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-8-4-2-3-5-9(8)13-7-6-11-10(14)12-13/h2-5H,6-7H2,1H3,(H2,11,12,14).
What are the key properties of 1-(2-methylphenyl)-1,2,4-triazinan-3-one?
1-(2-methylphenyl)-1,2,4-triazinan-3-one has a molecular weight of 191.23 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-1,2,4-triazinan-3-one is sourced from PubChem (CID 10797791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).