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

C11H18N6O — CID 66284505

IUPAC7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCN(CCN)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H18N6O/c1-2-3-5-16(6-4-12)9-7-10-14-15-11(18)17(10)8-13-9/h7-8H,2-6,12H2,1H3,(H,15,18)
InChIKeyLZKRRZBKAKEVRK-UHFFFAOYSA-N
MW250.31 g/mol
LogP-0.02
Rot. Bonds6

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

7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284505) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284505
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCN(CCN)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H18N6O/c1-2-3-5-16(6-4-12)9-7-10-14-15-11(18)17(10)8-13-9/h7-8H,2-6,12H2,1H3,(H,15,18)
InChIKeyLZKRRZBKAKEVRK-UHFFFAOYSA-N
XLogP-0.02
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284505) is 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCCN(CCN)c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LZKRRZBKAKEVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-2-3-5-16(6-4-12)9-7-10-14-15-11(18)17(10)8-13-9/h7-8H,2-6,12H2,1H3,(H,15,18).
What are the key properties of 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 250.31 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-aminoethyl(butyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).