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

C12H17N5O — CID 66281395

IUPAC7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCCCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H17N5O/c1-8-13-10(14-9-5-3-2-4-6-9)7-11-15-16-12(18)17(8)11/h7,9,14H,2-6H2,1H3,(H,16,18)
InChIKeyHHEOHDMCYUYXDZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.47
Rot. Bonds2

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

7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281395) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281395
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCCCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H17N5O/c1-8-13-10(14-9-5-3-2-4-6-9)7-11-15-16-12(18)17(8)11/h7,9,14H,2-6H2,1H3,(H,16,18)
InChIKeyHHEOHDMCYUYXDZ-UHFFFAOYSA-N
XLogP1.47
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281395) is 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC2CCCCC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is HHEOHDMCYUYXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8-13-10(14-9-5-3-2-4-6-9)7-11-15-16-12(18)17(8)11/h7,9,14H,2-6H2,1H3,(H,16,18).
What are the key properties of 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 247.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).