N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine

C13H24N4O — CID 86789618

IUPACN-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(C)c1nnc(CNC(C)C2CCCO2)n1C
InChIInChI=1S/C13H24N4O/c1-9(2)13-16-15-12(17(13)4)8-14-10(3)11-6-5-7-18-11/h9-11,14H,5-8H2,1-4H3
InChIKeyZDGUHGQCRZSDEN-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.60
Rot. Bonds5

About N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine

N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 86789618) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
PubChem CID86789618
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC NameN-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(C)c1nnc(CNC(C)C2CCCO2)n1C
InChIInChI=1S/C13H24N4O/c1-9(2)13-16-15-12(17(13)4)8-14-10(3)11-6-5-7-18-11/h9-11,14H,5-8H2,1-4H3
InChIKeyZDGUHGQCRZSDEN-UHFFFAOYSA-N
XLogP1.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 132307372
2-(oxolan-2-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
CID 82839610
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376951
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 109853829
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109853905
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109859100
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109859101
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-fluoropropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 109863023
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109864352
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine
CID 109864353
1-[5-Methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 23962003
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43524764

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine (CID 86789618) is N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine is CC(C)c1nnc(CNC(C)C2CCCO2)n1C.
What is the InChIKey of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is ZDGUHGQCRZSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-9(2)13-16-15-12(17(13)4)8-14-10(3)11-6-5-7-18-11/h9-11,14H,5-8H2,1-4H3.
What are the key properties of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 252.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 86789618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).