N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide

C20H16ClN5O2 — CID 71217351

IUPACN-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)nn1
InChIInChI=1S/C20H16ClN5O2/c1-25-12-17(23-24-25)20(28)22-10-13-11-26(15-5-3-2-4-6-15)18-9-14(21)7-8-16(18)19(13)27/h2-9,11-12H,10H2,1H3,(H,22,28)
InChIKeyHWTNESSQGHTBLA-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.70
Rot. Bonds4

About N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide

N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide (PubChem CID 71217351) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide
PubChem CID71217351
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC NameN-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)nn1
InChIInChI=1S/C20H16ClN5O2/c1-25-12-17(23-24-25)20(28)22-10-13-11-26(15-5-3-2-4-6-15)18-9-14(21)7-8-16(18)19(13)27/h2-9,11-12H,10H2,1H3,(H,22,28)
InChIKeyHWTNESSQGHTBLA-UHFFFAOYSA-N
XLogP2.70
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide (CID 71217351) is N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)nn1.
What is the InChIKey of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide?
The InChIKey is HWTNESSQGHTBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-25-12-17(23-24-25)20(28)22-10-13-11-26(15-5-3-2-4-6-15)18-9-14(21)7-8-16(18)19(13)27/h2-9,11-12H,10H2,1H3,(H,22,28).
What are the key properties of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide?
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 71217351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).