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

C24H23ClN4OS — CID 3138232

IUPACN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23ClN4OS/c1-2-30-21-14-12-19(13-15-21)26-16-23-27-28-24(29(23)20-9-4-3-5-10-20)31-17-18-8-6-7-11-22(18)25/h3-15,26H,2,16-17H2,1H3
InChIKeyXKRYUYZWAYVBGM-UHFFFAOYSA-N
MW451.00 g/mol
LogP6.22
Rot. Bonds9

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

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline (PubChem CID 3138232) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
PubChem CID3138232
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23ClN4OS/c1-2-30-21-14-12-19(13-15-21)26-16-23-27-28-24(29(23)20-9-4-3-5-10-20)31-17-18-8-6-7-11-22(18)25/h3-15,26H,2,16-17H2,1H3
InChIKeyXKRYUYZWAYVBGM-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
N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide
CID 2304297
4-[5-(4-Chloro-phenoxymethyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzonitrile
CID 4371275
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
N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156459

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline (CID 3138232) is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1.
What is the InChIKey of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The InChIKey is XKRYUYZWAYVBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-2-30-21-14-12-19(13-15-21)26-16-23-27-28-24(29(23)20-9-4-3-5-10-20)31-17-18-8-6-7-11-22(18)25/h3-15,26H,2,16-17H2,1H3.
What are the key properties of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
N-[[5-[(2-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-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 3138232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).