7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H19N5O — CID 66281415

IUPAC7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCCCNc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H19N5O/c1-3-4-5-6-7-13-10-8-11-15-16-12(18)17(11)9(2)14-10/h8,13H,3-7H2,1-2H3,(H,16,18)
InChIKeyMAMCCOIVEWTVQQ-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.72
Rot. Bonds6

About 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281415) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281415
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCCCNc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H19N5O/c1-3-4-5-6-7-13-10-8-11-15-16-12(18)17(11)9(2)14-10/h8,13H,3-7H2,1-2H3,(H,16,18)
InChIKeyMAMCCOIVEWTVQQ-UHFFFAOYSA-N
XLogP1.72
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115520580
5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114264773
5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283150
5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283954
7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106306812
7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66277078
5-methyl-7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281790
5-methyl-7-(2-piperazin-1-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282609
5-methyl-7-[2-(2-methylphenyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 79755757
7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281620
5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106105503
5-methyl-7-[2-(1-methylpyrazol-4-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80688716

Frequently Asked Questions

What is the IUPAC name of 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281415) is 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCCCCNc1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MAMCCOIVEWTVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-3-4-5-6-7-13-10-8-11-15-16-12(18)17(11)9(2)14-10/h8,13H,3-7H2,1-2H3,(H,16,18).
What are the key properties of 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 249.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).