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

C11H17N5O2 — CID 66281539

IUPAC7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCC(CC)(CO)Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H17N5O2/c1-3-11(4-2,6-17)13-8-5-9-14-15-10(18)16(9)7-12-8/h5,7,13,17H,3-4,6H2,1-2H3,(H,15,18)
InChIKeyWTVKNCQSZXPUMV-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.38
Rot. Bonds5

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

7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281539) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281539
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCC(CC)(CO)Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H17N5O2/c1-3-11(4-2,6-17)13-8-5-9-14-15-10(18)16(9)7-12-8/h5,7,13,17H,3-4,6H2,1-2H3,(H,15,18)
InChIKeyWTVKNCQSZXPUMV-UHFFFAOYSA-N
XLogP0.38
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281539) is 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCC(CC)(CO)Nc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WTVKNCQSZXPUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-3-11(4-2,6-17)13-8-5-9-14-15-10(18)16(9)7-12-8/h5,7,13,17H,3-4,6H2,1-2H3,(H,15,18).
What are the key properties of 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 251.29 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).