1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid

C23H26N4O5S — CID 69056775

IUPAC1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)nn3)c2)cc(C(C)(C)C)cc1S(C)=O
InChIInChI=1S/C23H26N4O5S/c1-13-7-8-14(9-18(13)27-12-17(22(29)30)25-26-27)21(28)24-16-10-15(23(2,3)4)11-19(33(6)31)20(16)32-5/h7-12H,1-6H3,(H,24,28)(H,29,30)
InChIKeyQUCCDZKXEJJPCA-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.57
Rot. Bonds6

About 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid

1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid (PubChem CID 69056775) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
PubChem CID69056775
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)nn3)c2)cc(C(C)(C)C)cc1S(C)=O
InChIInChI=1S/C23H26N4O5S/c1-13-7-8-14(9-18(13)27-12-17(22(29)30)25-26-27)21(28)24-16-10-15(23(2,3)4)11-19(33(6)31)20(16)32-5/h7-12H,1-6H3,(H,24,28)(H,29,30)
InChIKeyQUCCDZKXEJJPCA-UHFFFAOYSA-N
XLogP3.57
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69056244
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 11272041
1-[5-[[5-tert-butyl-1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69055919
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 21097136
1-[5-[(5-tert-butyl-2-methyl-3-pyridinyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 11271188
1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide
CID 69342282
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039
N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367032
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)triazol-1-yl]benzamide
CID 21097204

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid (CID 69056775) is 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)O)nn3)c2)cc(C(C)(C)C)cc1S(C)=O.
What is the InChIKey of 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
The InChIKey is QUCCDZKXEJJPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-13-7-8-14(9-18(13)27-12-17(22(29)30)25-26-27)21(28)24-16-10-15(23(2,3)4)11-19(33(6)31)20(16)32-5/h7-12H,1-6H3,(H,24,28)(H,29,30).
What are the key properties of 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid?
1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid has a molecular weight of 470.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 69056775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).