3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole

C14H9ClN4O2 — CID 43831647

IUPAC3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C14H9ClN4O2/c15-10-5-3-4-9(8-10)13-16-14(18-17-13)11-6-1-2-7-12(11)19(20)21/h1-8H,(H,16,17,18)
InChIKeyCNXSZIZVKRLDNI-UHFFFAOYSA-N
MW300.71 g/mol
LogP3.70
Rot. Bonds3

About 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole

3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 43831647) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
PubChem CID43831647
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C14H9ClN4O2/c15-10-5-3-4-9(8-10)13-16-14(18-17-13)11-6-1-2-7-12(11)19(20)21/h1-8H,(H,16,17,18)
InChIKeyCNXSZIZVKRLDNI-UHFFFAOYSA-N
XLogP3.70
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 53.70
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

5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 2303295
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
5-(4-chloro-2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61354585
1-(3-chlorophenyl)-3-methyl-2-(2-nitrophenyl)-5-phenylbenzene
CID 149458910
5-(4-chlorophenyl)-2-(2-nitrophenyl)-4-phenyl-1H-imidazole
CID 1355364
3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
CID 15957284
2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid
CID 56587866
5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
CID 66487206
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline
CID 91871296

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole (CID 43831647) is 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole is O=[N+]([O-])c1ccccc1-c1nc(-c2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is CNXSZIZVKRLDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-10-5-3-4-9(8-10)13-16-14(18-17-13)11-6-1-2-7-12(11)19(20)21/h1-8H,(H,16,17,18).
What are the key properties of 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole?
3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 300.71 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 43831647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).