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

C13H16N4O — CID 4074449

IUPAC6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H16N4O/c1-8(2)10-4-6-11(7-5-10)14-12-9(3)16-17-13(18)15-12/h4-8H,1-3H3,(H2,14,15,17,18)
InChIKeySRUWPAISQUBIOQ-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.34
Rot. Bonds3

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

6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one (PubChem CID 4074449) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one
PubChem CID4074449
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H16N4O/c1-8(2)10-4-6-11(7-5-10)14-12-9(3)16-17-13(18)15-12/h4-8H,1-3H3,(H2,14,15,17,18)
InChIKeySRUWPAISQUBIOQ-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one (CID 4074449) is 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one is Cc1n[nH]c(=O)nc1Nc1ccc(C(C)C)cc1.
What is the InChIKey of 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one?
The InChIKey is SRUWPAISQUBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8(2)10-4-6-11(7-5-10)14-12-9(3)16-17-13(18)15-12/h4-8H,1-3H3,(H2,14,15,17,18).
What are the key properties of 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one?
6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one has a molecular weight of 244.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-propan-2-ylanilino)-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 4074449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).