[1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol

C16H14N4O3 — CID 139242399

IUPAC[1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol
SMILESO=[N+]([O-])c1ccc(Cn2cc(C(O)c3ccccc3)nn2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(13-4-2-1-3-5-13)15-11-19(18-17-15)10-12-6-8-14(9-7-12)20(22)23/h1-9,11,16,21H,10H2
InChIKeyPRYXIKZEDUGVBP-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.32
Rot. Bonds5

About [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol

[1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol (PubChem CID 139242399) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol
PubChem CID139242399
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name[1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol
SMILESO=[N+]([O-])c1ccc(Cn2cc(C(O)c3ccccc3)nn2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(13-4-2-1-3-5-13)15-11-19(18-17-15)10-12-6-8-14(9-7-12)20(22)23/h1-9,11,16,21H,10H2
InChIKeyPRYXIKZEDUGVBP-UHFFFAOYSA-N
XLogP2.32
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.32
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'}

Analyze [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol?
The IUPAC name of [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol (CID 139242399) is [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol.
What is the SMILES notation for [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol?
The canonical SMILES for [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol is O=[N+]([O-])c1ccc(Cn2cc(C(O)c3ccccc3)nn2)cc1.
What is the InChIKey of [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol?
The InChIKey is PRYXIKZEDUGVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-16(13-4-2-1-3-5-13)15-11-19(18-17-15)10-12-6-8-14(9-7-12)20(22)23/h1-9,11,16,21H,10H2.
What are the key properties of [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol?
[1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol has a molecular weight of 310.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)methyl]triazol-4-yl]-phenylmethanol is sourced from PubChem (CID 139242399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).