N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine

C15H28N4O — CID 114535116

IUPACN-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCCn1ncnc1CC1(CNCC(C)C)CCOC1C
InChIInChI=1S/C15H28N4O/c1-5-19-14(17-11-18-19)8-15(6-7-20-13(15)4)10-16-9-12(2)3/h11-13,16H,5-10H2,1-4H3
InChIKeyQKAOZBJRFAGWMZ-UHFFFAOYSA-N
MW280.42 g/mol
LogP1.88
Rot. Bonds7

About N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine

N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114535116) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID114535116
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC NameN-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCCn1ncnc1CC1(CNCC(C)C)CCOC1C
InChIInChI=1S/C15H28N4O/c1-5-19-14(17-11-18-19)8-15(6-7-20-13(15)4)10-16-9-12(2)3/h11-13,16H,5-10H2,1-4H3
InChIKeyQKAOZBJRFAGWMZ-UHFFFAOYSA-N
XLogP1.88
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine (CID 114535116) is N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine is CCn1ncnc1CC1(CNCC(C)C)CCOC1C.
What is the InChIKey of N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is QKAOZBJRFAGWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-5-19-14(17-11-18-19)8-15(6-7-20-13(15)4)10-16-9-12(2)3/h11-13,16H,5-10H2,1-4H3.
What are the key properties of N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 280.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114535116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).