2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol

C7H15N5O2 — CID 106311418

IUPAC2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol
SMILESNc1nc(NCCCOCCO)n[nH]1
InChIInChI=1S/C7H15N5O2/c8-6-10-7(12-11-6)9-2-1-4-14-5-3-13/h13H,1-5H2,(H4,8,9,10,11,12)
InChIKeyBEOIUVULDRTYNR-UHFFFAOYSA-N
MW201.23 g/mol
LogP-0.80
Rot. Bonds7

About 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol

2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol (PubChem CID 106311418) has the molecular formula C7H15N5O2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol
PubChem CID106311418
Molecular FormulaC7H15N5O2
Molecular Weight201.23 g/mol
Exact Mass201.12
IUPAC Name2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol
SMILESNc1nc(NCCCOCCO)n[nH]1
InChIInChI=1S/C7H15N5O2/c8-6-10-7(12-11-6)9-2-1-4-14-5-3-13/h13H,1-5H2,(H4,8,9,10,11,12)
InChIKeyBEOIUVULDRTYNR-UHFFFAOYSA-N
XLogP-0.80
TPSA109.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol?
The IUPAC name of 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol (CID 106311418) is 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol is Nc1nc(NCCCOCCO)n[nH]1.
What is the InChIKey of 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol?
The InChIKey is BEOIUVULDRTYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5O2/c8-6-10-7(12-11-6)9-2-1-4-14-5-3-13/h13H,1-5H2,(H4,8,9,10,11,12).
What are the key properties of 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol?
2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol has a molecular weight of 201.23 g/mol, XLogP of -0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propoxy]ethanol is sourced from PubChem (CID 106311418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).