2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol

C11H14N4O — CID 61336964

IUPAC2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESCC(C)c1nc(-c2ccc(N)c(O)c2)n[nH]1
InChIInChI=1S/C11H14N4O/c1-6(2)10-13-11(15-14-10)7-3-4-8(12)9(16)5-7/h3-6,16H,12H2,1-2H3,(H,13,14,15)
InChIKeyJWRWJNAZUALGCQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.88
Rot. Bonds2

About 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol

2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 61336964) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol
PubChem CID61336964
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESCC(C)c1nc(-c2ccc(N)c(O)c2)n[nH]1
InChIInChI=1S/C11H14N4O/c1-6(2)10-13-11(15-14-10)7-3-4-8(12)9(16)5-7/h3-6,16H,12H2,1-2H3,(H,13,14,15)
InChIKeyJWRWJNAZUALGCQ-UHFFFAOYSA-N
XLogP1.88
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol (CID 61336964) is 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol is CC(C)c1nc(-c2ccc(N)c(O)c2)n[nH]1.
What is the InChIKey of 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is JWRWJNAZUALGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-6(2)10-13-11(15-14-10)7-3-4-8(12)9(16)5-7/h3-6,16H,12H2,1-2H3,(H,13,14,15).
What are the key properties of 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol?
2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 218.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 61336964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).