3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

C10H15N5O — CID 82472792

IUPAC3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCC(C)c1cc(=O)n2c(CCN)n[nH]c2n1
InChIInChI=1S/C10H15N5O/c1-6(2)7-5-9(16)15-8(3-4-11)13-14-10(15)12-7/h5-6H,3-4,11H2,1-2H3,(H,12,14)
InChIKeyXDNWBDPFQKZTCI-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.04
Rot. Bonds3

About 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (PubChem CID 82472792) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
PubChem CID82472792
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCC(C)c1cc(=O)n2c(CCN)n[nH]c2n1
InChIInChI=1S/C10H15N5O/c1-6(2)7-5-9(16)15-8(3-4-11)13-14-10(15)12-7/h5-6H,3-4,11H2,1-2H3,(H,12,14)
InChIKeyXDNWBDPFQKZTCI-UHFFFAOYSA-N
XLogP0.04
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The IUPAC name of 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (CID 82472792) is 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.
What is the SMILES notation for 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The canonical SMILES for 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is CC(C)c1cc(=O)n2c(CCN)n[nH]c2n1.
What is the InChIKey of 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The InChIKey is XDNWBDPFQKZTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c1-6(2)7-5-9(16)15-8(3-4-11)13-14-10(15)12-7/h5-6H,3-4,11H2,1-2H3,(H,12,14).
What are the key properties of 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one has a molecular weight of 221.26 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-propan-2-yl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is sourced from PubChem (CID 82472792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).