3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide

C25H33N5O6S — CID 174590944

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide
SMILESCC(C)c1cc(C2N(CCS(C)(=O)=O)N=C(C(N)=O)N2c2ccc(N3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C25H33N5O6S/c1-16(2)19-14-20(22(32)15-21(19)31)25-29(10-13-37(3,34)35)27-24(23(26)33)30(25)18-6-4-17(5-7-18)28-8-11-36-12-9-28/h4-7,14-16,25,31-32H,8-13H2,1-3H3,(H2,26,33)
InChIKeyZIOCMUDXDBAUDX-UHFFFAOYSA-N
MW531.64 g/mol
LogP1.72
Rot. Bonds8

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide (PubChem CID 174590944) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide
PubChem CID174590944
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide
SMILESCC(C)c1cc(C2N(CCS(C)(=O)=O)N=C(C(N)=O)N2c2ccc(N3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C25H33N5O6S/c1-16(2)19-14-20(22(32)15-21(19)31)25-29(10-13-37(3,34)35)27-24(23(26)33)30(25)18-6-4-17(5-7-18)28-8-11-36-12-9-28/h4-7,14-16,25,31-32H,8-13H2,1-3H3,(H2,26,33)
InChIKeyZIOCMUDXDBAUDX-UHFFFAOYSA-N
XLogP1.72
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-propan-2-yl-3H-1,2,4-triazole-5-carboxamide
CID 174605850
4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide
CID 174605726
4-morpholin-4-yl-2-propan-2-ylaniline
CID 91671939
4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 136619680
(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143655097
2-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 142676470
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
CID 174550762
ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 27276854
5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 137131599
methyl 2-hydroxy-2-(2-hydroxy-5-morpholin-4-ylphenyl)acetate
CID 117421323
4-morpholin-4-ylbenzene-1,2-diamine;sulfuric acid
CID 70192799
N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 140775754

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide (CID 174590944) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide is CC(C)c1cc(C2N(CCS(C)(=O)=O)N=C(C(N)=O)N2c2ccc(N3CCOCC3)cc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZIOCMUDXDBAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-16(2)19-14-20(22(32)15-21(19)31)25-29(10-13-37(3,34)35)27-24(23(26)33)30(25)18-6-4-17(5-7-18)28-8-11-36-12-9-28/h4-7,14-16,25,31-32H,8-13H2,1-3H3,(H2,26,33).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methylsulfonylethyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 174590944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).