N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide

C23H18FN5O6S — CID 176545076

IUPACN-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide
SMILESCOC1=NC(c2nnc(C(=O)NS(=O)(=O)Cc3cccc(F)c3)n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C23H18FN5O6S/c1-34-18-10-5-9-17(30)20(18)29-21(16-8-4-11-19(25-16)35-2)26-27-22(29)23(31)28-36(32,33)13-14-6-3-7-15(24)12-14/h3,5-7,9-12,30H,13H2,1-2H3,(H,28,31)
InChIKeyZIQZPUZQORQNEJ-UHFFFAOYSA-N
MW511.49 g/mol
LogP2.09
Rot. Bonds7

About N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide

N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide (PubChem CID 176545076) has the molecular formula C23H18FN5O6S and a molecular weight of 511.49 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide
PubChem CID176545076
Molecular FormulaC23H18FN5O6S
Molecular Weight511.49 g/mol
Exact Mass511.10
IUPAC NameN-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide
SMILESCOC1=NC(c2nnc(C(=O)NS(=O)(=O)Cc3cccc(F)c3)n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C23H18FN5O6S/c1-34-18-10-5-9-17(30)20(18)29-21(16-8-4-11-19(25-16)35-2)26-27-22(29)23(31)28-36(32,33)13-14-6-3-7-15(24)12-14/h3,5-7,9-12,30H,13H2,1-2H3,(H,28,31)
InChIKeyZIQZPUZQORQNEJ-UHFFFAOYSA-N
XLogP2.09
TPSA145.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 176545074
2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 126561669
(2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 126553208
N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 176547897
(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide
CID 130388545
(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide
CID 176525619
4-(2,6-dimethoxyphenyl)-5-(5-methyl-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,2,4-triazole-3-carboxamide;molecular hydrogen
CID 153339227
N-[2-(6-ethoxy-2-pyridinyl)-3-(2-hydroxy-6-methoxyphenyl)-6-(phenylmethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide
CID 176543843
2-[2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]-3-methoxyphenol
CID 167034462
N-[5-chloro-2-(6-ethoxy-2-pyridinyl)-1-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-b]pyrazin-6-yl]methanesulfonamide
CID 176547858
N-[(4-fluorophenyl)methylsulfonyl]-3,5-dimethoxy-4-methylbenzamide
CID 51119346
2-[5-chloro-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxyphenol
CID 167034535

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide (CID 176545076) is N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide is COC1=NC(c2nnc(C(=O)NS(=O)(=O)Cc3cccc(F)c3)n2-c2c(O)cccc2OC)=C=C=C1.
What is the InChIKey of N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ZIQZPUZQORQNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O6S/c1-34-18-10-5-9-17(30)20(18)29-21(16-8-4-11-19(25-16)35-2)26-27-22(29)23(31)28-36(32,33)13-14-6-3-7-15(24)12-14/h3,5-7,9-12,30H,13H2,1-2H3,(H,28,31).
What are the key properties of N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 511.49 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176545076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).