7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine

C20H17ClN6O3 — CID 53375888

IUPAC7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIInChI=1S/C20H17ClN6O3/c21-14-1-6-18-19(7-8-22-20(18)11-14)23-9-10-26-12-15(24-25-26)13-30-17-4-2-16(3-5-17)27(28)29/h1-8,11-12H,9-10,13H2,(H,22,23)
InChIKeyPJSLWGLQQKAMTA-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.08
Rot. Bonds8

About 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine (PubChem CID 53375888) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine
PubChem CID53375888
Molecular FormulaC20H17ClN6O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIInChI=1S/C20H17ClN6O3/c21-14-1-6-18-19(7-8-22-20(18)11-14)23-9-10-26-12-15(24-25-26)13-30-17-4-2-16(3-5-17)27(28)29/h1-8,11-12H,9-10,13H2,(H,22,23)
InChIKeyPJSLWGLQQKAMTA-UHFFFAOYSA-N
XLogP4.08
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine (CID 53375888) is 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine is O=[N+]([O-])c1ccc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1.
What is the InChIKey of 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine?
The InChIKey is PJSLWGLQQKAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c21-14-1-6-18-19(7-8-22-20(18)11-14)23-9-10-26-12-15(24-25-26)13-30-17-4-2-16(3-5-17)27(28)29/h1-8,11-12H,9-10,13H2,(H,22,23).
What are the key properties of 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine has a molecular weight of 424.85 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 53375888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).