2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C25H18N4O2S — CID 118478276

IUPAC2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3cccnc3)cc(-c3ccc4ccccc4c3)c2)n1
InChIInChI=1S/C25H18N4O2S/c30-23(31)15-32-25-27-24(28-29-25)22-12-20(11-21(13-22)19-6-3-9-26-14-19)18-8-7-16-4-1-2-5-17(16)10-18/h1-14H,15H2,(H,30,31)(H,27,28,29)
InChIKeyGYVXMXXBDMOORP-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.53
Rot. Bonds6

About 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478276) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478276
Molecular FormulaC25H18N4O2S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3cccnc3)cc(-c3ccc4ccccc4c3)c2)n1
InChIInChI=1S/C25H18N4O2S/c30-23(31)15-32-25-27-24(28-29-25)22-12-20(11-21(13-22)19-6-3-9-26-14-19)18-8-7-16-4-1-2-5-17(16)10-18/h1-14H,15H2,(H,30,31)(H,27,28,29)
InChIKeyGYVXMXXBDMOORP-UHFFFAOYSA-N
XLogP5.53
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
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CID 118478257
3-[3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-naphthalen-2-ylphenyl]-5-methylpyridine
CID 146414496
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
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2-[[5-[3-(hydroxyamino)-5-[3-(methylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951757
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533
2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480029
2-[[5-[3-(hydroxyamino)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951598
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
methyl 2-[[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1147212
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478276) is 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(-c3cccnc3)cc(-c3ccc4ccccc4c3)c2)n1.
What is the InChIKey of 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GYVXMXXBDMOORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S/c30-23(31)15-32-25-27-24(28-29-25)22-12-20(11-21(13-22)19-6-3-9-26-14-19)18-8-7-16-4-1-2-5-17(16)10-18/h1-14H,15H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 438.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).