1-(4-methoxybutyl)-5-methyltriazol-4-amine

C8H16N4O — CID 104650829

IUPAC1-(4-methoxybutyl)-5-methyltriazol-4-amine
SMILESCOCCCCn1nnc(N)c1C
InChIInChI=1S/C8H16N4O/c1-7-8(9)10-11-12(7)5-3-4-6-13-2/h3-6,9H2,1-2H3
InChIKeyFSTBQJKTOVRSPC-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.60
Rot. Bonds5

About 1-(4-methoxybutyl)-5-methyltriazol-4-amine

1-(4-methoxybutyl)-5-methyltriazol-4-amine (PubChem CID 104650829) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-5-methyltriazol-4-amine.

Molecular Properties

Compound Name1-(4-methoxybutyl)-5-methyltriazol-4-amine
PubChem CID104650829
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1-(4-methoxybutyl)-5-methyltriazol-4-amine
SMILESCOCCCCn1nnc(N)c1C
InChIInChI=1S/C8H16N4O/c1-7-8(9)10-11-12(7)5-3-4-6-13-2/h3-6,9H2,1-2H3
InChIKeyFSTBQJKTOVRSPC-UHFFFAOYSA-N
XLogP0.60
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-methoxybutyl)-5-methyltriazol-4-amine?
The IUPAC name of 1-(4-methoxybutyl)-5-methyltriazol-4-amine (CID 104650829) is 1-(4-methoxybutyl)-5-methyltriazol-4-amine.
What is the SMILES notation for 1-(4-methoxybutyl)-5-methyltriazol-4-amine?
The canonical SMILES for 1-(4-methoxybutyl)-5-methyltriazol-4-amine is COCCCCn1nnc(N)c1C.
What is the InChIKey of 1-(4-methoxybutyl)-5-methyltriazol-4-amine?
The InChIKey is FSTBQJKTOVRSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-7-8(9)10-11-12(7)5-3-4-6-13-2/h3-6,9H2,1-2H3.
What are the key properties of 1-(4-methoxybutyl)-5-methyltriazol-4-amine?
1-(4-methoxybutyl)-5-methyltriazol-4-amine has a molecular weight of 184.24 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-5-methyltriazol-4-amine is sourced from PubChem (CID 104650829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).