4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

C19H13N3O2S — CID 59922497

IUPAC4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3cccc4ccccc34)n[nH]c2=S)cc1
InChIInChI=1S/C19H13N3O2S/c23-18(24)13-8-10-14(11-9-13)22-17(20-21-19(22)25)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,25)(H,23,24)
InChIKeyPASHGMQRJDTGRU-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.45
Rot. Bonds3

About 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 59922497) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
PubChem CID59922497
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3cccc4ccccc34)n[nH]c2=S)cc1
InChIInChI=1S/C19H13N3O2S/c23-18(24)13-8-10-14(11-9-13)22-17(20-21-19(22)25)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,25)(H,23,24)
InChIKeyPASHGMQRJDTGRU-UHFFFAOYSA-N
XLogP4.45
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid
CID 66616177
4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 935833
4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 14571966
4-naphthalen-1-ylbenzoic acid
CID 2760151
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
1-[4-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 892532
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
CID 44758597
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373

Frequently Asked Questions

What is the IUPAC name of 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (CID 59922497) is 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1ccc(-n2c(-c3cccc4ccccc34)n[nH]c2=S)cc1.
What is the InChIKey of 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is PASHGMQRJDTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c23-18(24)13-8-10-14(11-9-13)22-17(20-21-19(22)25)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,25)(H,23,24).
What are the key properties of 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 347.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 59922497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).