7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C10H16N6O2 — CID 66283383

IUPAC7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(N)C(C)O)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H16N6O2/c1-5(17)7(11)4-12-8-3-9-14-15-10(18)16(9)6(2)13-8/h3,5,7,12,17H,4,11H2,1-2H3,(H,15,18)
InChIKeyBLSXLNVNZAMGIX-UHFFFAOYSA-N
MW252.28 g/mol
LogP-1.15
Rot. Bonds4

About 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283383) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283383
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(N)C(C)O)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H16N6O2/c1-5(17)7(11)4-12-8-3-9-14-15-10(18)16(9)6(2)13-8/h3,5,7,12,17H,4,11H2,1-2H3,(H,15,18)
InChIKeyBLSXLNVNZAMGIX-UHFFFAOYSA-N
XLogP-1.15
TPSA121.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283383) is 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(N)C(C)O)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BLSXLNVNZAMGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c1-5(17)7(11)4-12-8-3-9-14-15-10(18)16(9)6(2)13-8/h3,5,7,12,17H,4,11H2,1-2H3,(H,15,18).
What are the key properties of 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 252.28 g/mol, XLogP of -1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-amino-3-hydroxybutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).