3-butyl-6-methyl-4H-1,2,4-triazin-5-one

C8H13N3O — CID 135744733

IUPAC3-butyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-3-4-5-7-9-8(12)6(2)10-11-7/h3-5H2,1-2H3,(H,9,11,12)
InChIKeyZVOIZFOGVDYSLE-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.82
Rot. Bonds3

About 3-butyl-6-methyl-4H-1,2,4-triazin-5-one

3-butyl-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135744733) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-butyl-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-butyl-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135744733
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-butyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-3-4-5-7-9-8(12)6(2)10-11-7/h3-5H2,1-2H3,(H,9,11,12)
InChIKeyZVOIZFOGVDYSLE-UHFFFAOYSA-N
XLogP0.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-Dimethyl-1,2,4-triazin-5-ol
CID 135789691
3-tert-butyl-6-methyl-4H-1,2,4-triazin-5-one
CID 136008535
6-tert-Butyl-3-methyl-1,2,4-triazin-5(2H)-one
CID 136230268
3,6-dipentyl-4H-1,2,4-triazin-5-one
CID 136348069
6-ethyl-3-methyl-4H-1,2,4-triazin-5-one
CID 143405001
3-methyl-6-propan-2-yl-4H-1,2,4-triazin-5-one
CID 162772403
6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one
CID 171101109

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-butyl-6-methyl-4H-1,2,4-triazin-5-one (CID 135744733) is 3-butyl-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-butyl-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-butyl-6-methyl-4H-1,2,4-triazin-5-one is CCCCc1nnc(C)c(=O)[nH]1.
What is the InChIKey of 3-butyl-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is ZVOIZFOGVDYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-4-5-7-9-8(12)6(2)10-11-7/h3-5H2,1-2H3,(H,9,11,12).
What are the key properties of 3-butyl-6-methyl-4H-1,2,4-triazin-5-one?
3-butyl-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 167.21 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135744733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).