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

C11H20N4O — CID 43534038

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCc1nnc(CNC(C)C2CCCO2)n1C
InChIInChI=1S/C11H20N4O/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h8,10,12H,4-7H2,1-3H3
InChIKeyPHBCKIVNHNDCOB-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.78
Rot. Bonds4

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 43534038) 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]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
PubChem CID43534038
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCc1nnc(CNC(C)C2CCCO2)n1C
InChIInChI=1S/C11H20N4O/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h8,10,12H,4-7H2,1-3H3
InChIKeyPHBCKIVNHNDCOB-UHFFFAOYSA-N
XLogP0.78
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine (CID 43534038) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine is Cc1nnc(CNC(C)C2CCCO2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is PHBCKIVNHNDCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h8,10,12H,4-7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 224.31 g/mol, XLogP of 0.78, 4 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]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 43534038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).