5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole

C14H9ClN4O2 — CID 2140033

IUPAC5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H9ClN4O2/c15-11-3-1-10(2-4-11)14-9-16-17-18(14)12-5-7-13(8-6-12)19(20)21/h1-9H
InChIKeyNMLNKTMFVMXNPZ-UHFFFAOYSA-N
MW300.71 g/mol
LogP3.50
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole

5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole (PubChem CID 2140033) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole
PubChem CID2140033
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H9ClN4O2/c15-11-3-1-10(2-4-11)14-9-16-17-18(14)12-5-7-13(8-6-12)19(20)21/h1-9H
InChIKeyNMLNKTMFVMXNPZ-UHFFFAOYSA-N
XLogP3.50
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 53.50
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 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole?
The IUPAC name of 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole (CID 2140033) is 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole is O=[N+]([O-])c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole?
The InChIKey is NMLNKTMFVMXNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-11-3-1-10(2-4-11)14-9-16-17-18(14)12-5-7-13(8-6-12)19(20)21/h1-9H.
What are the key properties of 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole?
5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole has a molecular weight of 300.71 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 2140033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).