4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

C20H19ClN4O2S — CID 6892212

IUPAC4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-2-3-18-23-24-20(28-13-15-6-10-17(21)11-7-15)25(18)22-12-14-4-8-16(9-5-14)19(26)27/h4-12H,2-3,13H2,1H3,(H,26,27)/b22-12+
InChIKeyHBYXZXYZOLVTTB-WSDLNYQXSA-N
MW414.92 g/mol
LogP4.76
Rot. Bonds8

About 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 6892212) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID6892212
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-2-3-18-23-24-20(28-13-15-6-10-17(21)11-7-15)25(18)22-12-14-4-8-16(9-5-14)19(26)27/h4-12H,2-3,13H2,1H3,(H,26,27)/b22-12+
InChIKeyHBYXZXYZOLVTTB-WSDLNYQXSA-N
XLogP4.76
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
CID 6892148
(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892190
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 6892186
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
CID 6892217
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline
CID 6892246
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892438
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232
(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine
CID 6892157
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
CID 6892322
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 6892212) is 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is CCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is HBYXZXYZOLVTTB-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-2-3-18-23-24-20(28-13-15-6-10-17(21)11-7-15)25(18)22-12-14-4-8-16(9-5-14)19(26)27/h4-12H,2-3,13H2,1H3,(H,26,27)/b22-12+.
What are the key properties of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 414.92 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 6892212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).