N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide

C20H22N4O6S — CID 59514368

IUPACN-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOC[C@H](C)Oc1cc(NC(=O)c2ncn[nH]2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H22N4O6S/c1-13(11-28-2)29-16-8-14(23-20(25)19-21-12-22-24-19)9-17(10-16)30-15-4-6-18(7-5-15)31(3,26)27/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,21,22,24)/t13-/m0/s1
InChIKeyTZCIATASKBIYRK-ZDUSSCGKSA-N
MW446.49 g/mol
LogP2.67
Rot. Bonds9

About N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide

N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 59514368) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID59514368
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC NameN-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOC[C@H](C)Oc1cc(NC(=O)c2ncn[nH]2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H22N4O6S/c1-13(11-28-2)29-16-8-14(23-20(25)19-21-12-22-24-19)9-17(10-16)30-15-4-6-18(7-5-15)31(3,26)27/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,21,22,24)/t13-/m0/s1
InChIKeyTZCIATASKBIYRK-ZDUSSCGKSA-N
XLogP2.67
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
CID 76565047
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
N-ethyl-2-[[5-[3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrazol-3-yl]oxy]acetamide
CID 67065812
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 58092809
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 67489956
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 66682539

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 59514368) is N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide is COC[C@H](C)Oc1cc(NC(=O)c2ncn[nH]2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is TZCIATASKBIYRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-13(11-28-2)29-16-8-14(23-20(25)19-21-12-22-24-19)9-17(10-16)30-15-4-6-18(7-5-15)31(3,26)27/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,21,22,24)/t13-/m0/s1.
What are the key properties of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 59514368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).