2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

C20H14N4O3S — CID 162647517

IUPAC2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-c2ccc3ccccc3c2O)n[nH]c1=S
InChIInChI=1S/C20H14N4O3S/c25-17-14-7-3-1-5-12(14)9-10-16(17)18-22-23-20(28)24(18)21-11-13-6-2-4-8-15(13)19(26)27/h1-11,25H,(H,23,28)(H,26,27)/b21-11+
InChIKeyFBRCUQIJEKVFGF-SRZZPIQSSA-N
MW390.42 g/mol
LogP4.05
Rot. Bonds4

About 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 162647517) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID162647517
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/n1c(-c2ccc3ccccc3c2O)n[nH]c1=S
InChIInChI=1S/C20H14N4O3S/c25-17-14-7-3-1-5-12(14)9-10-16(17)18-22-23-20(28)24(18)21-11-13-6-2-4-8-15(13)19(26)27/h1-11,25H,(H,23,28)(H,26,27)/b21-11+
InChIKeyFBRCUQIJEKVFGF-SRZZPIQSSA-N
XLogP4.05
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 162647517) is 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/n1c(-c2ccc3ccccc3c2O)n[nH]c1=S.
What is the InChIKey of 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is FBRCUQIJEKVFGF-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-17-14-7-3-1-5-12(14)9-10-16(17)18-22-23-20(28)24(18)21-11-13-6-2-4-8-15(13)19(26)27/h1-11,25H,(H,23,28)(H,26,27)/b21-11+.
What are the key properties of 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 390.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(1-hydroxynaphthalen-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 162647517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).