2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid

C19H19N3O2S — CID 146562893

IUPAC2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCn1c(CCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H19N3O2S/c23-18(24)16-9-5-4-8-15(16)12-13-22-17(20-21-19(22)25)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,25)(H,23,24)
InChIKeyNLXGQCPNNIKVMK-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.67
Rot. Bonds7

About 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid

2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid (PubChem CID 146562893) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
PubChem CID146562893
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCn1c(CCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H19N3O2S/c23-18(24)16-9-5-4-8-15(16)12-13-22-17(20-21-19(22)25)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,25)(H,23,24)
InChIKeyNLXGQCPNNIKVMK-UHFFFAOYSA-N
XLogP3.67
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.67
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

3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185
2-[2-(4-bromophenyl)ethyl]benzoic acid
CID 11449587
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid
CID 146562868
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
CID 23459226
2-oxo-2-[2-(2-phenylethyl)phenyl]acetic acid
CID 19024124
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid (CID 146562893) is 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CCn1c(CCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid?
The InChIKey is NLXGQCPNNIKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-18(24)16-9-5-4-8-15(16)12-13-22-17(20-21-19(22)25)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,25)(H,23,24).
What are the key properties of 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid?
2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid has a molecular weight of 353.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 146562893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).