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

C13H19N5O2 — CID 66281541

IUPAC7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC1CCC(CO)(Nc2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C13H19N5O2/c1-9-2-4-13(7-19,5-3-9)15-10-6-11-16-17-12(20)18(11)8-14-10/h6,8-9,15,19H,2-5,7H2,1H3,(H,17,20)
InChIKeyWOEGBAHMUAZPIR-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.77
Rot. Bonds3

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

7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281541) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281541
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC1CCC(CO)(Nc2cc3n[nH]c(=O)n3cn2)CC1
InChIInChI=1S/C13H19N5O2/c1-9-2-4-13(7-19,5-3-9)15-10-6-11-16-17-12(20)18(11)8-14-10/h6,8-9,15,19H,2-5,7H2,1H3,(H,17,20)
InChIKeyWOEGBAHMUAZPIR-UHFFFAOYSA-N
XLogP0.77
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281541) is 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC1CCC(CO)(Nc2cc3n[nH]c(=O)n3cn2)CC1.
What is the InChIKey of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WOEGBAHMUAZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-9-2-4-13(7-19,5-3-9)15-10-6-11-16-17-12(20)18(11)8-14-10/h6,8-9,15,19H,2-5,7H2,1H3,(H,17,20).
What are the key properties of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 277.33 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).