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

C23H21ClN4OS — CID 3166191

IUPACN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H21ClN4OS/c1-29-21-13-11-19(12-14-21)25-15-22-26-27-23(28(22)20-5-3-2-4-6-20)30-16-17-7-9-18(24)10-8-17/h2-14,25H,15-16H2,1H3
InChIKeyOMBQKQQJNXNBLU-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.83
Rot. Bonds8

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

N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline (PubChem CID 3166191) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline
PubChem CID3166191
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H21ClN4OS/c1-29-21-13-11-19(12-14-21)25-15-22-26-27-23(28(22)20-5-3-2-4-6-20)30-16-17-7-9-18(24)10-8-17/h2-14,25H,15-16H2,1H3
InChIKeyOMBQKQQJNXNBLU-UHFFFAOYSA-N
XLogP5.83
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.83
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

2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 665136
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline
CID 3167444
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazole
CID 1037079
N-(2-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131999
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 1151543
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-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1373592
1-(4-chlorophenyl)-2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2197810

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline (CID 3166191) is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline is COc1ccc(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-methoxyaniline?
The InChIKey is OMBQKQQJNXNBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-29-21-13-11-19(12-14-21)25-15-22-26-27-23(28(22)20-5-3-2-4-6-20)30-16-17-7-9-18(24)10-8-17/h2-14,25H,15-16H2,1H3.
What are the key properties of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline?
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline has a molecular weight of 436.97 g/mol, XLogP of 5.83, 8 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-methoxyaniline is sourced from PubChem (CID 3166191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).