1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole

C14H9ClN4O2 — CID 132536796

IUPAC1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccccc1-c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H9ClN4O2/c15-10-5-7-11(8-6-10)18-9-13(16-17-18)12-3-1-2-4-14(12)19(20)21/h1-9H
InChIKeyMQJKKWNSYZATTP-UHFFFAOYSA-N
MW300.71 g/mol
LogP3.50
Rot. Bonds3

About 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole

1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole (PubChem CID 132536796) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
PubChem CID132536796
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccccc1-c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H9ClN4O2/c15-10-5-7-11(8-6-10)18-9-13(16-17-18)12-3-1-2-4-14(12)19(20)21/h1-9H
InChIKeyMQJKKWNSYZATTP-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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Related Compounds

4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole
CID 101463885
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
carbon dioxide;4-(2-fluorophenyl)-1-phenyltriazole
CID 157125996
4-nitro-1-phenyltriazole
CID 15048683
4-(2-bromophenyl)-1-(4-bromophenyl)triazole
CID 102455880
4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine
CID 153449224
7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450205
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
[3-acetyloxy-2-[1-(4-chlorophenyl)triazol-4-yl]phenyl] acetate
CID 135034607
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072
4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline
CID 82369736

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole (CID 132536796) is 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole is O=[N+]([O-])c1ccccc1-c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole?
The InChIKey is MQJKKWNSYZATTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-10-5-7-11(8-6-10)18-9-13(16-17-18)12-3-1-2-4-14(12)19(20)21/h1-9H.
What are the key properties of 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole?
1-(4-chlorophenyl)-4-(2-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 1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole is sourced from PubChem (CID 132536796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).