2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol

C12H16N4O — CID 54885252

IUPAC2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ncn[nH]1)c1ccccc1O
InChIInChI=1S/C12H16N4O/c1-2-10(9-5-3-4-6-11(9)17)13-7-12-14-8-15-16-12/h3-6,8,10,13,17H,2,7H2,1H3,(H,14,15,16)
InChIKeyIBLFWLMORYIBNC-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.75
Rot. Bonds5

About 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol

2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol (PubChem CID 54885252) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol
PubChem CID54885252
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ncn[nH]1)c1ccccc1O
InChIInChI=1S/C12H16N4O/c1-2-10(9-5-3-4-6-11(9)17)13-7-12-14-8-15-16-12/h3-6,8,10,13,17H,2,7H2,1H3,(H,14,15,16)
InChIKeyIBLFWLMORYIBNC-UHFFFAOYSA-N
XLogP1.75
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol?
The IUPAC name of 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol (CID 54885252) is 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol.
What is the SMILES notation for 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol?
The canonical SMILES for 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol is CCC(NCc1ncn[nH]1)c1ccccc1O.
What is the InChIKey of 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol?
The InChIKey is IBLFWLMORYIBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-10(9-5-3-4-6-11(9)17)13-7-12-14-8-15-16-12/h3-6,8,10,13,17H,2,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol?
2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol has a molecular weight of 232.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol is sourced from PubChem (CID 54885252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).