N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

C21H18FN5OS — CID 139350223

IUPACN-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
SMILESCC(Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H18FN5OS/c1-13(29-21-26-23-12-27(21)2)15-7-9-16(22)19(11-15)25-20(28)18-10-8-14-5-3-4-6-17(14)24-18/h3-13H,1-2H3,(H,25,28)
InChIKeyGTAPSZMLICEUAC-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.61
Rot. Bonds5

About N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139350223) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
PubChem CID139350223
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC NameN-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
SMILESCC(Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H18FN5OS/c1-13(29-21-26-23-12-27(21)2)15-7-9-16(22)19(11-15)25-20(28)18-10-8-14-5-3-4-6-17(14)24-18/h3-13H,1-2H3,(H,25,28)
InChIKeyGTAPSZMLICEUAC-UHFFFAOYSA-N
XLogP4.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (CID 139350223) is N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is CC(Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1.
What is the InChIKey of N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The InChIKey is GTAPSZMLICEUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13(29-21-26-23-12-27(21)2)15-7-9-16(22)19(11-15)25-20(28)18-10-8-14-5-3-4-6-17(14)24-18/h3-13H,1-2H3,(H,25,28).
What are the key properties of N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139350223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).