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

C17H16N4O2S — CID 933498

IUPAC4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2N)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-2-6-13(7-3-11)15-19-20-17(21(15)18)24-10-12-4-8-14(9-5-12)16(22)23/h2-9H,10,18H2,1H3,(H,22,23)
InChIKeyGJFJXPKCGUOQNH-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.96
Rot. Bonds5

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

4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 933498) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID933498
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2N)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-2-6-13(7-3-11)15-19-20-17(21(15)18)24-10-12-4-8-14(9-5-12)16(22)23/h2-9H,10,18H2,1H3,(H,22,23)
InChIKeyGJFJXPKCGUOQNH-UHFFFAOYSA-N
XLogP2.96
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27349523
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]acetamide
CID 73335786
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2340532
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 16575563
2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide
CID 73335788
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
CID 2094252
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704739
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
CID 3771171
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 933498) is 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is Cc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2N)cc1.
What is the InChIKey of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is GJFJXPKCGUOQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-2-6-13(7-3-11)15-19-20-17(21(15)18)24-10-12-4-8-14(9-5-12)16(22)23/h2-9H,10,18H2,1H3,(H,22,23).
What are the key properties of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 340.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 933498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).