1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol

C17H16N4O3 — CID 118732537

IUPAC1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol
SMILESCC(O)(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16N4O3/c1-17(22,11-20-12-18-16(19-20)21(23)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,22H,11H2,1H3
InChIKeyKBKIHBLYJWMPHY-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.76
Rot. Bonds5

About 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol

1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol (PubChem CID 118732537) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol
PubChem CID118732537
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol
SMILESCC(O)(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16N4O3/c1-17(22,11-20-12-18-16(19-20)21(23)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,22H,11H2,1H3
InChIKeyKBKIHBLYJWMPHY-UHFFFAOYSA-N
XLogP2.76
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol?
The IUPAC name of 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol (CID 118732537) is 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol.
What is the SMILES notation for 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol?
The canonical SMILES for 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol is CC(O)(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol?
The InChIKey is KBKIHBLYJWMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-17(22,11-20-12-18-16(19-20)21(23)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,22H,11H2,1H3.
What are the key properties of 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol?
1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol has a molecular weight of 324.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-1,2,4-triazol-1-yl)-2-(4-phenylphenyl)propan-2-ol is sourced from PubChem (CID 118732537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).