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

C12H17N5O2 — CID 66281540

IUPAC7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NC3(CO)CCCCC3)ncn12
InChIInChI=1S/C12H17N5O2/c18-7-12(4-2-1-3-5-12)14-9-6-10-15-16-11(19)17(10)8-13-9/h6,8,14,18H,1-5,7H2,(H,16,19)
InChIKeyUAULTSBRWRXEJM-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.52
Rot. Bonds3

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

7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281540) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281540
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NC3(CO)CCCCC3)ncn12
InChIInChI=1S/C12H17N5O2/c18-7-12(4-2-1-3-5-12)14-9-6-10-15-16-11(19)17(10)8-13-9/h6,8,14,18H,1-5,7H2,(H,16,19)
InChIKeyUAULTSBRWRXEJM-UHFFFAOYSA-N
XLogP0.52
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281540) is 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NC3(CO)CCCCC3)ncn12.
What is the InChIKey of 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UAULTSBRWRXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-7-12(4-2-1-3-5-12)14-9-6-10-15-16-11(19)17(10)8-13-9/h6,8,14,18H,1-5,7H2,(H,16,19).
What are the key properties of 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(hydroxymethyl)cyclohexyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).