2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

C19H18FN7O2S — CID 59481311

IUPAC2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cnn(C)c1
InChIInChI=1S/C19H18FN7O2S/c1-12-16(17(28)21-7-14-8-22-25(2)9-14)30-18(24-12)26-11-23-27(19(26)29)10-13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,28)
InChIKeyYXLBZGFGGWKRHW-UHFFFAOYSA-N
MW427.47 g/mol
LogP1.65
Rot. Bonds6

About 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 59481311) has the molecular formula C19H18FN7O2S and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID59481311
Molecular FormulaC19H18FN7O2S
Molecular Weight427.47 g/mol
Exact Mass427.12
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cnn(C)c1
InChIInChI=1S/C19H18FN7O2S/c1-12-16(17(28)21-7-14-8-22-25(2)9-14)30-18(24-12)26-11-23-27(19(26)29)10-13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,28)
InChIKeyYXLBZGFGGWKRHW-UHFFFAOYSA-N
XLogP1.65
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide (CID 59481311) is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cnn(C)c1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is YXLBZGFGGWKRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2S/c1-12-16(17(28)21-7-14-8-22-25(2)9-14)30-18(24-12)26-11-23-27(19(26)29)10-13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,28).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide?
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59481311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).