4-chloro-5-(3-nitrophenyl)-2H-triazole

C8H5ClN4O2 — CID 141453856

IUPAC4-chloro-5-(3-nitrophenyl)-2H-triazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]nc2Cl)c1
InChIInChI=1S/C8H5ClN4O2/c9-8-7(10-12-11-8)5-2-1-3-6(4-5)13(14)15/h1-4H,(H,10,11,12)
InChIKeyDDPFAWZIMHTFKE-UHFFFAOYSA-N
MW224.61 g/mol
LogP2.03
Rot. Bonds2

About 4-chloro-5-(3-nitrophenyl)-2H-triazole

4-chloro-5-(3-nitrophenyl)-2H-triazole (PubChem CID 141453856) has the molecular formula C8H5ClN4O2 and a molecular weight of 224.61 g/mol. Its IUPAC name is 4-chloro-5-(3-nitrophenyl)-2H-triazole.

Molecular Properties

Compound Name4-chloro-5-(3-nitrophenyl)-2H-triazole
PubChem CID141453856
Molecular FormulaC8H5ClN4O2
Molecular Weight224.61 g/mol
Exact Mass224.01
IUPAC Name4-chloro-5-(3-nitrophenyl)-2H-triazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]nc2Cl)c1
InChIInChI=1S/C8H5ClN4O2/c9-8-7(10-12-11-8)5-2-1-3-6(4-5)13(14)15/h1-4H,(H,10,11,12)
InChIKeyDDPFAWZIMHTFKE-UHFFFAOYSA-N
XLogP2.03
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(3-nitrophenyl)-1H-1,2,3-triazole
CID 21723626
4-chloro-5-phenyl-2H-triazole
CID 57403236
3-Chloro-4-(4-nitro-phenyl)-[1,2,5]thiadiazole
CID 10705299
5-Chloro-4-(3-nitrophenyl)-1,2,3-thiadiazole
CID 122163435
4-(2-Chloro-5-nitrophenyl)-1,2,3-selenadiazole
CID 56970744
4-Chloro-2-oxo-3-phenyl-1,2,5lambda~5~-oxadiazole
CID 13172311
5-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 149252697
4-chloro-5-(3-nitrophenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 16761482
4-(4-Chlorophenyl)-5-nitro-1,2,3-triazole
CID 12101494
4-[Azido(3-nitrophenyl)methyl]-5-phenyl-2H-1,2,3-triazole
CID 13125626
4-Phenyl-3-chloro-furoxane
CID 13172309
3-Chloro-4-phenyl-1,2,5-oxadiazole
CID 13172314

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-nitrophenyl)-2H-triazole?
The IUPAC name of 4-chloro-5-(3-nitrophenyl)-2H-triazole (CID 141453856) is 4-chloro-5-(3-nitrophenyl)-2H-triazole.
What is the SMILES notation for 4-chloro-5-(3-nitrophenyl)-2H-triazole?
The canonical SMILES for 4-chloro-5-(3-nitrophenyl)-2H-triazole is O=[N+]([O-])c1cccc(-c2n[nH]nc2Cl)c1.
What is the InChIKey of 4-chloro-5-(3-nitrophenyl)-2H-triazole?
The InChIKey is DDPFAWZIMHTFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O2/c9-8-7(10-12-11-8)5-2-1-3-6(4-5)13(14)15/h1-4H,(H,10,11,12).
What are the key properties of 4-chloro-5-(3-nitrophenyl)-2H-triazole?
4-chloro-5-(3-nitrophenyl)-2H-triazole has a molecular weight of 224.61 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-nitrophenyl)-2H-triazole is sourced from PubChem (CID 141453856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).