6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one

C8H14N4O — CID 4066351

IUPAC6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1NCC(C)C
InChIInChI=1S/C8H14N4O/c1-5(2)4-9-7-6(3)11-12-8(13)10-7/h5H,4H2,1-3H3,(H2,9,10,12,13)
InChIKeyXOYSZOMQSBACIP-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.54
Rot. Bonds3

About 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one

6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one (PubChem CID 4066351) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one
PubChem CID4066351
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1NCC(C)C
InChIInChI=1S/C8H14N4O/c1-5(2)4-9-7-6(3)11-12-8(13)10-7/h5H,4H2,1-3H3,(H2,9,10,12,13)
InChIKeyXOYSZOMQSBACIP-UHFFFAOYSA-N
XLogP0.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one (CID 4066351) is 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one is Cc1n[nH]c(=O)nc1NCC(C)C.
What is the InChIKey of 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one?
The InChIKey is XOYSZOMQSBACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-5(2)4-9-7-6(3)11-12-8(13)10-7/h5H,4H2,1-3H3,(H2,9,10,12,13).
What are the key properties of 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one?
6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one has a molecular weight of 182.23 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-methylpropylamino)-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 4066351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).