2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C20H20N4O3S — CID 23878093

IUPAC2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(-c3nnc(SC(C)C(=O)O)n3C)cc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-12-4-6-15(7-5-12)18(25)21-16-10-8-14(9-11-16)17-22-23-20(24(17)3)28-13(2)19(26)27/h4-11,13H,1-3H3,(H,21,25)(H,26,27)
InChIKeyUQXUOPDOOLWWND-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.61
Rot. Bonds6

About 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 23878093) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID23878093
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(-c3nnc(SC(C)C(=O)O)n3C)cc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-12-4-6-15(7-5-12)18(25)21-16-10-8-14(9-11-16)17-22-23-20(24(17)3)28-13(2)19(26)27/h4-11,13H,1-3H3,(H,21,25)(H,26,27)
InChIKeyUQXUOPDOOLWWND-UHFFFAOYSA-N
XLogP3.61
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
N-[4-(3-Butyl-5-methoxycarbonylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10028212
N-[4-(3-Butyl-5-methylcarbamoylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10345129
N-[4-(3-Benzyl-5-ethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10434949
N-{4-[3-Butyl-5-(4-methyl-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 10436523
N-[4-(3-Butyl-5-carboxymethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10457332
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 23878093) is 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1ccc(C(=O)Nc2ccc(-c3nnc(SC(C)C(=O)O)n3C)cc2)cc1.
What is the InChIKey of 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is UQXUOPDOOLWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-4-6-15(7-5-12)18(25)21-16-10-8-14(9-11-16)17-22-23-20(24(17)3)28-13(2)19(26)27/h4-11,13H,1-3H3,(H,21,25)(H,26,27).
What are the key properties of 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23878093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).