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

C10H12N8O — CID 114455501

IUPAC2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3cn(CCN)nn3)nc2n1
InChIInChI=1S/C10H12N8O/c1-6-4-8(19)18-10(12-6)13-9(15-18)7-5-17(3-2-11)16-14-7/h4-5H,2-3,11H2,1H3,(H,12,13,15)
InChIKeySIEMTSNBLLDAFV-UHFFFAOYSA-N
MW260.26 g/mol
LogP-1.06
Rot. Bonds3

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

2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 114455501) has the molecular formula C10H12N8O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID114455501
Molecular FormulaC10H12N8O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3cn(CCN)nn3)nc2n1
InChIInChI=1S/C10H12N8O/c1-6-4-8(19)18-10(12-6)13-9(15-18)7-5-17(3-2-11)16-14-7/h4-5H,2-3,11H2,1H3,(H,12,13,15)
InChIKeySIEMTSNBLLDAFV-UHFFFAOYSA-N
XLogP-1.06
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 114455501) is 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(-c3cn(CCN)nn3)nc2n1.
What is the InChIKey of 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SIEMTSNBLLDAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N8O/c1-6-4-8(19)18-10(12-6)13-9(15-18)7-5-17(3-2-11)16-14-7/h4-5H,2-3,11H2,1H3,(H,12,13,15).
What are the key properties of 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 260.26 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethyl)triazol-4-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114455501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).