7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H16N6O — CID 66281552

IUPAC7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNC1CCCCC1Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H16N6O/c12-7-3-1-2-4-8(7)14-9-5-10-15-16-11(18)17(10)6-13-9/h5-8,14H,1-4,12H2,(H,16,18)
InChIKeyYOMMPPUHAXZPMX-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.10
Rot. Bonds2

About 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281552) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281552
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNC1CCCCC1Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H16N6O/c12-7-3-1-2-4-8(7)14-9-5-10-15-16-11(18)17(10)6-13-9/h5-8,14H,1-4,12H2,(H,16,18)
InChIKeyYOMMPPUHAXZPMX-UHFFFAOYSA-N
XLogP0.10
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281552) is 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is NC1CCCCC1Nc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YOMMPPUHAXZPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c12-7-3-1-2-4-8(7)14-9-5-10-15-16-11(18)17(10)6-13-9/h5-8,14H,1-4,12H2,(H,16,18).
What are the key properties of 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 248.29 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).