3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid

C18H14N4O2S — CID 171354600

IUPAC3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(CSc3c[nH]c4ccccc34)nn2)c1
InChIInChI=1S/C18H14N4O2S/c23-18(24)12-4-3-5-14(8-12)22-10-13(20-21-22)11-25-17-9-19-16-7-2-1-6-15(16)17/h1-10,19H,11H2,(H,23,24)
InChIKeyWLTLQBZMUNBKII-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.74
Rot. Bonds5

About 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid

3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid (PubChem CID 171354600) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid
PubChem CID171354600
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(CSc3c[nH]c4ccccc34)nn2)c1
InChIInChI=1S/C18H14N4O2S/c23-18(24)12-4-3-5-14(8-12)22-10-13(20-21-22)11-25-17-9-19-16-7-2-1-6-15(16)17/h1-10,19H,11H2,(H,23,24)
InChIKeyWLTLQBZMUNBKII-UHFFFAOYSA-N
XLogP3.74
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 102497058
3-(aminomethylsulfanyl)-1H-indole-6-carboxylic acid
CID 151957743
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
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3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 4978929
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide
CID 170703935
N,N-dibenzyl-2-(1H-indol-3-ylsulfanyl)acetamide
CID 164625229
2-(1H-indol-3-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275829
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid (CID 171354600) is 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(CSc3c[nH]c4ccccc34)nn2)c1.
What is the InChIKey of 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid?
The InChIKey is WLTLQBZMUNBKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-18(24)12-4-3-5-14(8-12)22-10-13(20-21-22)11-25-17-9-19-16-7-2-1-6-15(16)17/h1-10,19H,11H2,(H,23,24).
What are the key properties of 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid?
3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 171354600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).