1-(3-nitrophenyl)-5-phenyltriazole

C14H10N4O2 — CID 747474

IUPAC1-(3-nitrophenyl)-5-phenyltriazole
SMILESO=[N+]([O-])c1cccc(-n2nncc2-c2ccccc2)c1
InChIInChI=1S/C14H10N4O2/c19-18(20)13-8-4-7-12(9-13)17-14(10-15-16-17)11-5-2-1-3-6-11/h1-10H
InChIKeyXKRYXTMPCRSYJA-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.84
Rot. Bonds3

About 1-(3-nitrophenyl)-5-phenyltriazole

1-(3-nitrophenyl)-5-phenyltriazole (PubChem CID 747474) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-5-phenyltriazole.

Molecular Properties

Compound Name1-(3-nitrophenyl)-5-phenyltriazole
PubChem CID747474
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name1-(3-nitrophenyl)-5-phenyltriazole
SMILESO=[N+]([O-])c1cccc(-n2nncc2-c2ccccc2)c1
InChIInChI=1S/C14H10N4O2/c19-18(20)13-8-4-7-12(9-13)17-14(10-15-16-17)11-5-2-1-3-6-11/h1-10H
InChIKeyXKRYXTMPCRSYJA-UHFFFAOYSA-N
XLogP2.84
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenyl)-5-phenyltriazole?
The IUPAC name of 1-(3-nitrophenyl)-5-phenyltriazole (CID 747474) is 1-(3-nitrophenyl)-5-phenyltriazole.
What is the SMILES notation for 1-(3-nitrophenyl)-5-phenyltriazole?
The canonical SMILES for 1-(3-nitrophenyl)-5-phenyltriazole is O=[N+]([O-])c1cccc(-n2nncc2-c2ccccc2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-5-phenyltriazole?
The InChIKey is XKRYXTMPCRSYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-18(20)13-8-4-7-12(9-13)17-14(10-15-16-17)11-5-2-1-3-6-11/h1-10H.
What are the key properties of 1-(3-nitrophenyl)-5-phenyltriazole?
1-(3-nitrophenyl)-5-phenyltriazole has a molecular weight of 266.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-5-phenyltriazole is sourced from PubChem (CID 747474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).