3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C18H16N4O3S — CID 8708318

IUPAC3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(C(=O)O)c3)n[nH]2)cc1
InChIInChI=1S/C18H16N4O3S/c1-11(23)19-15-7-5-13(6-8-15)16-20-18(22-21-16)26-10-12-3-2-4-14(9-12)17(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyBPGPJKHRJBJIQA-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.42
Rot. Bonds6

About 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 8708318) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID8708318
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(C(=O)O)c3)n[nH]2)cc1
InChIInChI=1S/C18H16N4O3S/c1-11(23)19-15-7-5-13(6-8-15)16-20-18(22-21-16)26-10-12-3-2-4-14(9-12)17(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyBPGPJKHRJBJIQA-UHFFFAOYSA-N
XLogP3.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

methyl 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7538554
3-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708321
N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55861309
3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 54575922
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 8708644
methyl 3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7770897
N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
CID 20597401
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55631629

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 8708318) is 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is CC(=O)Nc1ccc(-c2nc(SCc3cccc(C(=O)O)c3)n[nH]2)cc1.
What is the InChIKey of 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is BPGPJKHRJBJIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-11(23)19-15-7-5-13(6-8-15)16-20-18(22-21-16)26-10-12-3-2-4-14(9-12)17(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25)(H,20,21,22).
What are the key properties of 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 368.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 8708318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).