5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline

C22H16ClN5O2S — CID 155511386

IUPAC5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESO=[N+]([O-])c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C22H16ClN5O2S/c23-22-16-8-10-19(21-2-1-11-31-21)24-18(16)9-7-17(22)20-13-27(26-25-20)12-14-3-5-15(6-4-14)28(29)30/h1-6,8,10-11,13H,7,9,12H2
InChIKeyNWUDYRIBZLJZNJ-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.41
Rot. Bonds5

About 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline

5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155511386) has the molecular formula C22H16ClN5O2S and a molecular weight of 449.92 g/mol. Its IUPAC name is 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155511386
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.92 g/mol
Exact Mass449.07
IUPAC Name5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESO=[N+]([O-])c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C22H16ClN5O2S/c23-22-16-8-10-19(21-2-1-11-31-21)24-18(16)9-7-17(22)20-13-27(26-25-20)12-14-3-5-15(6-4-14)28(29)30/h1-6,8,10-11,13H,7,9,12H2
InChIKeyNWUDYRIBZLJZNJ-UHFFFAOYSA-N
XLogP5.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155511386) is 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is O=[N+]([O-])c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1.
What is the InChIKey of 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is NWUDYRIBZLJZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S/c23-22-16-8-10-19(21-2-1-11-31-21)24-18(16)9-7-17(22)20-13-27(26-25-20)12-14-3-5-15(6-4-14)28(29)30/h1-6,8,10-11,13H,7,9,12H2.
What are the key properties of 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 449.92 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155511386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).