4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol

C16H24N4O — CID 135492399

IUPAC4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2nc(N)n[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H24N4O/c1-15(2,3)10-7-9(13-18-14(17)20-19-13)8-11(12(10)21)16(4,5)6/h7-8,21H,1-6H3,(H3,17,18,19,20)
InChIKeyNWUOPGPOXIAEFS-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.35
Rot. Bonds1

About 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol

4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol (PubChem CID 135492399) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol
PubChem CID135492399
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2nc(N)n[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H24N4O/c1-15(2,3)10-7-9(13-18-14(17)20-19-13)8-11(12(10)21)16(4,5)6/h7-8,21H,1-6H3,(H3,17,18,19,20)
InChIKeyNWUOPGPOXIAEFS-UHFFFAOYSA-N
XLogP3.35
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol (CID 135492399) is 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(-c2nc(N)n[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol?
The InChIKey is NWUOPGPOXIAEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-15(2,3)10-7-9(13-18-14(17)20-19-13)8-11(12(10)21)16(4,5)6/h7-8,21H,1-6H3,(H3,17,18,19,20).
What are the key properties of 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol?
4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol has a molecular weight of 288.40 g/mol, XLogP of 3.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol is sourced from PubChem (CID 135492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).