N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine

C9H16N4O — CID 64547152

IUPACN-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESc1n[nH]c(CCNCC2CCOC2)n1
InChIInChI=1S/C9H16N4O/c1(9-11-7-12-13-9)3-10-5-8-2-4-14-6-8/h7-8,10H,1-6H2,(H,11,12,13)
InChIKeyJPPLYUUYVCQATE-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.03
Rot. Bonds5

About N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64547152) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64547152
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESc1n[nH]c(CCNCC2CCOC2)n1
InChIInChI=1S/C9H16N4O/c1(9-11-7-12-13-9)3-10-5-8-2-4-14-6-8/h7-8,10H,1-6H2,(H,11,12,13)
InChIKeyJPPLYUUYVCQATE-UHFFFAOYSA-N
XLogP-0.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64547152) is N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine is c1n[nH]c(CCNCC2CCOC2)n1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is JPPLYUUYVCQATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1(9-11-7-12-13-9)3-10-5-8-2-4-14-6-8/h7-8,10H,1-6H2,(H,11,12,13).
What are the key properties of N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 196.25 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64547152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).