[1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine

C9H16N4O — CID 65165781

IUPAC[1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(CCC2CCCO2)n1
InChIInChI=1S/C9H16N4O/c10-6-9-11-7-13(12-9)4-3-8-2-1-5-14-8/h7-8H,1-6,10H2
InChIKeyZCLZATLWAJIQQS-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.31
Rot. Bonds4

About [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine

[1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 65165781) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID65165781
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name[1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(CCC2CCCO2)n1
InChIInChI=1S/C9H16N4O/c10-6-9-11-7-13(12-9)4-3-8-2-1-5-14-8/h7-8H,1-6,10H2
InChIKeyZCLZATLWAJIQQS-UHFFFAOYSA-N
XLogP0.31
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine (CID 65165781) is [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine is NCc1ncn(CCC2CCCO2)n1.
What is the InChIKey of [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ZCLZATLWAJIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c10-6-9-11-7-13(12-9)4-3-8-2-1-5-14-8/h7-8H,1-6,10H2.
What are the key properties of [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine?
[1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 196.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 65165781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).