N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline

C24H23ClN4OS — CID 3135909

IUPACN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23ClN4OS/c1-2-30-22-14-12-20(13-15-22)26-16-23-27-28-24(29(23)21-6-4-3-5-7-21)31-17-18-8-10-19(25)11-9-18/h3-15,26H,2,16-17H2,1H3
InChIKeyPZNLVEHGEFJBAF-UHFFFAOYSA-N
MW451.00 g/mol
LogP6.22
Rot. Bonds9

About N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline

N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline (PubChem CID 3135909) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
PubChem CID3135909
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23ClN4OS/c1-2-30-22-14-12-20(13-15-22)26-16-23-27-28-24(29(23)21-6-4-3-5-7-21)31-17-18-8-10-19(25)11-9-18/h3-15,26H,2,16-17H2,1H3
InChIKeyPZNLVEHGEFJBAF-UHFFFAOYSA-N
XLogP6.22
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline
CID 3167444
N-Benzyl-2-{4-(2-methoxy-phenyl)-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1156602
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-p-tolyl-amine
CID 1170366
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-(4-methoxy-phenyl)-amine
CID 1170397
N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2299954
[5-(2-Chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazol-3-ylmethyl]-(4-ethoxy-phenyl)-amine
CID 3138232
4-[5-(4-Chloro-phenoxymethyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzonitrile
CID 4371275
5-[[5-(4-Chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one
CID 4650433
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 5169816
N-(4-methoxyphenyl)-2-{[4-methyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 3167109
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-ethoxy-phenyl)-acetamide
CID 1136095

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline (CID 3135909) is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The InChIKey is PZNLVEHGEFJBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-2-30-22-14-12-20(13-15-22)26-16-23-27-28-24(29(23)21-6-4-3-5-7-21)31-17-18-8-10-19(25)11-9-18/h3-15,26H,2,16-17H2,1H3.
What are the key properties of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline has a molecular weight of 451.00 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 3135909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).