7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline

C18H12ClN5O3 — CID 166450205

IUPAC7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline
SMILESO=[N+]([O-])c1cc2cccnc2cc1OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H12ClN5O3/c19-13-3-5-15(6-4-13)23-10-14(21-22-23)11-27-18-9-16-12(2-1-7-20-16)8-17(18)24(25)26/h1-10H,11H2
InChIKeyANXIEKIJOKBUFM-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.96
Rot. Bonds5

About 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline

7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline (PubChem CID 166450205) has the molecular formula C18H12ClN5O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline.

Molecular Properties

Compound Name7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline
PubChem CID166450205
Molecular FormulaC18H12ClN5O3
Molecular Weight381.78 g/mol
Exact Mass381.06
IUPAC Name7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline
SMILESO=[N+]([O-])c1cc2cccnc2cc1OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H12ClN5O3/c19-13-3-5-15(6-4-13)23-10-14(21-22-23)11-27-18-9-16-12(2-1-7-20-16)8-17(18)24(25)26/h1-10H,11H2
InChIKeyANXIEKIJOKBUFM-UHFFFAOYSA-N
XLogP3.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline
CID 166450252
7-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450237
4-[(4-chloro-2-nitrophenoxy)methyl]-1-(2-chlorophenyl)triazole
CID 141447831
N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
CID 162676255
6-[4-(bromomethyl)triazol-1-yl]quinoline
CID 62634784
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde
CID 99599284
4-[(2-chlorophenoxy)methyl]-1-phenyltriazole
CID 3065713
1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
CID 132536796
2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302319
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
CID 102045587

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline?
The IUPAC name of 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline (CID 166450205) is 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline.
What is the SMILES notation for 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline?
The canonical SMILES for 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline is O=[N+]([O-])c1cc2cccnc2cc1OCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline?
The InChIKey is ANXIEKIJOKBUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3/c19-13-3-5-15(6-4-13)23-10-14(21-22-23)11-27-18-9-16-12(2-1-7-20-16)8-17(18)24(25)26/h1-10H,11H2.
What are the key properties of 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline?
7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline has a molecular weight of 381.78 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline is sourced from PubChem (CID 166450205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).