N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine

C13H18N6O — CID 146204852

IUPACN-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CCCO1)c1ncnn1-c1ncccn1
InChIInChI=1S/C13H18N6O/c1-10(16-8-11-4-2-7-20-11)12-17-9-18-19(12)13-14-5-3-6-15-13/h3,5-6,9-11,16H,2,4,7-8H2,1H3
InChIKeyVBIPXNVAUNWIEX-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.89
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine

N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 146204852) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID146204852
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CCCO1)c1ncnn1-c1ncccn1
InChIInChI=1S/C13H18N6O/c1-10(16-8-11-4-2-7-20-11)12-17-9-18-19(12)13-14-5-3-6-15-13/h3,5-6,9-11,16H,2,4,7-8H2,1H3
InChIKeyVBIPXNVAUNWIEX-UHFFFAOYSA-N
XLogP0.89
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 146204852) is N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine is CC(NCC1CCCO1)c1ncnn1-c1ncccn1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is VBIPXNVAUNWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-10(16-8-11-4-2-7-20-11)12-17-9-18-19(12)13-14-5-3-6-15-13/h3,5-6,9-11,16H,2,4,7-8H2,1H3.
What are the key properties of N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 274.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 146204852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).