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

C19H18N4O3S — CID 3168855

IUPAC2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C)C(=O)O
InChIInChI=1S/C19H18N4O3S/c1-12(18(25)26)27-19-22-21-16(23(19)2)13-8-10-15(11-9-13)20-17(24)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,24)(H,25,26)
InChIKeyCRGWCHJVKVUYFJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.30
Rot. Bonds6

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

2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3168855) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3168855
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C)C(=O)O
InChIInChI=1S/C19H18N4O3S/c1-12(18(25)26)27-19-22-21-16(23(19)2)13-8-10-15(11-9-13)20-17(24)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,24)(H,25,26)
InChIKeyCRGWCHJVKVUYFJ-UHFFFAOYSA-N
XLogP3.30
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
N-[4-(3-Butyl-5-methoxycarbonylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10028212
N-{4-[3-Butyl-5-(1-methoxycarbonyl-propylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 10029332
2-{4-[3-butyl-5-(2-carboxybenzylsulfanyl)-4H-1,2,4-triazol-4-ylmethyl]phenylcarbamoyl}benzoic acid
CID 10053126
N-[4-(3-Benzylsulfanyl-5-propyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10074143
N-[4-(3-Phenethyl-5-propylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10323718
N-[4-(3-Butyl-5-methylcarbamoylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10345129

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3168855) is 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C)C(=O)O.
What is the InChIKey of 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is CRGWCHJVKVUYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12(18(25)26)27-19-22-21-16(23(19)2)13-8-10-15(11-9-13)20-17(24)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 382.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3168855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).