4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline

C22H18ClN5O2S — CID 17337447

IUPAC4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN5O2S/c23-17-8-10-18(11-9-17)24-14-21-25-26-22(27(21)19-4-2-1-3-5-19)31-15-16-6-12-20(13-7-16)28(29)30/h1-13,24H,14-15H2
InChIKeyJGDXXEQJUPJURG-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.73
Rot. Bonds8

About 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline

4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 17337447) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID17337447
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN5O2S/c23-17-8-10-18(11-9-17)24-14-21-25-26-22(27(21)19-4-2-1-3-5-19)31-15-16-6-12-20(13-7-16)28(29)30/h1-13,24H,14-15H2
InChIKeyJGDXXEQJUPJURG-UHFFFAOYSA-N
XLogP5.73
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337519
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide
CID 3985681
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea
CID 42746887
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4692714
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
CID 5160038
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanecarboxamide
CID 4555167
6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4071971

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline (CID 17337447) is 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline is O=[N+]([O-])c1ccc(CSc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is JGDXXEQJUPJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c23-17-8-10-18(11-9-17)24-14-21-25-26-22(27(21)19-4-2-1-3-5-19)31-15-16-6-12-20(13-7-16)28(29)30/h1-13,24H,14-15H2.
What are the key properties of 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 451.94 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 17337447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).