2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine

C10H18N4O — CID 123319464

IUPAC2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1nc(COC)nn1C(C)C
InChIInChI=1S/C10H18N4O/c1-7(2)14-10(8(3)5-11)12-9(13-14)6-15-4/h5,7-8,11H,6H2,1-4H3/b11-5+
InChIKeyXTLMVFCIZLCPGY-VZUCSPMQSA-N
MW210.28 g/mol
LogP1.76
Rot. Bonds5

About 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine

2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine (PubChem CID 123319464) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine.

Molecular Properties

Compound Name2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine
PubChem CID123319464
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1nc(COC)nn1C(C)C
InChIInChI=1S/C10H18N4O/c1-7(2)14-10(8(3)5-11)12-9(13-14)6-15-4/h5,7-8,11H,6H2,1-4H3/b11-5+
InChIKeyXTLMVFCIZLCPGY-VZUCSPMQSA-N
XLogP1.76
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine?
The IUPAC name of 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine (CID 123319464) is 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine.
What is the SMILES notation for 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine?
The canonical SMILES for 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine is [H]/N=C/C(C)c1nc(COC)nn1C(C)C.
What is the InChIKey of 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine?
The InChIKey is XTLMVFCIZLCPGY-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H18N4O/c1-7(2)14-10(8(3)5-11)12-9(13-14)6-15-4/h5,7-8,11H,6H2,1-4H3/b11-5+.
What are the key properties of 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine?
2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine has a molecular weight of 210.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]propan-1-imine is sourced from PubChem (CID 123319464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).