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

C9H10N8O — CID 66283156

IUPAC5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCc2ncn[nH]2)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H10N8O/c1-5-13-6(10-3-7-11-4-12-14-7)2-8-15-16-9(18)17(5)8/h2,4,10H,3H2,1H3,(H,16,18)(H,11,12,14)
InChIKeyBOVHRPVNYQCGQS-UHFFFAOYSA-N
MW246.23 g/mol
LogP-0.54
Rot. Bonds3

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

5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283156) has the molecular formula C9H10N8O and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283156
Molecular FormulaC9H10N8O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCc2ncn[nH]2)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H10N8O/c1-5-13-6(10-3-7-11-4-12-14-7)2-8-15-16-9(18)17(5)8/h2,4,10H,3H2,1H3,(H,16,18)(H,11,12,14)
InChIKeyBOVHRPVNYQCGQS-UHFFFAOYSA-N
XLogP-0.54
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-7-(1H-pyrazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282773
5-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106402667
5-methyl-7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281790
5-methyl-7-(pyridin-3-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281597
5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114694689
7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66277079
5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283954
5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283150
7-(hexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281415
5-methyl-7-[[2-methyl-3-(methylamino)propyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 113282680
7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66277078
5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115520580

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283156) is 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCc2ncn[nH]2)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BOVHRPVNYQCGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N8O/c1-5-13-6(10-3-7-11-4-12-14-7)2-8-15-16-9(18)17(5)8/h2,4,10H,3H2,1H3,(H,16,18)(H,11,12,14).
What are the key properties of 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 246.23 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).