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

C11H20N4O — CID 60975542

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESCc1nnc(CNCCC2CCCO2)n1C
InChIInChI=1S/C11H20N4O/c1-9-13-14-11(15(9)2)8-12-6-5-10-4-3-7-16-10/h10,12H,3-8H2,1-2H3
InChIKeyNWIKCFJXCFGIBI-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.78
Rot. Bonds5

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 60975542) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID60975542
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESCc1nnc(CNCCC2CCCO2)n1C
InChIInChI=1S/C11H20N4O/c1-9-13-14-11(15(9)2)8-12-6-5-10-4-3-7-16-10/h10,12H,3-8H2,1-2H3
InChIKeyNWIKCFJXCFGIBI-UHFFFAOYSA-N
XLogP0.78
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 86789618
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
CID 109864353
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43524762
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43524764
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine
CID 43524808
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43534038
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxan-4-amine
CID 43610069
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]oxan-4-amine
CID 43748052
1-(4-Cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-3-methoxypropan-1-amine
CID 55076429

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine (CID 60975542) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine is Cc1nnc(CNCCC2CCCO2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is NWIKCFJXCFGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-9-13-14-11(15(9)2)8-12-6-5-10-4-3-7-16-10/h10,12H,3-8H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 224.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 60975542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).