4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

C21H23Cl2N5OS — CID 1151923

IUPAC4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESClc1ccc(NCc2nnc(SCCN3CCOCC3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23Cl2N5OS/c22-16-4-6-18(7-5-16)24-15-20-25-26-21(28(20)19-3-1-2-17(23)14-19)30-13-10-27-8-11-29-12-9-27/h1-7,14,24H,8-13,15H2
InChIKeyPJTWXIPEYNYWNG-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.61
Rot. Bonds8

About 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 1151923) has the molecular formula C21H23Cl2N5OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID1151923
Molecular FormulaC21H23Cl2N5OS
Molecular Weight464.42 g/mol
Exact Mass463.10
IUPAC Name4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESClc1ccc(NCc2nnc(SCCN3CCOCC3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23Cl2N5OS/c22-16-4-6-18(7-5-16)24-15-20-25-26-21(28(20)19-3-1-2-17(23)14-19)30-13-10-27-8-11-29-12-9-27/h1-7,14,24H,8-13,15H2
InChIKeyPJTWXIPEYNYWNG-UHFFFAOYSA-N
XLogP4.61
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline with MolForge

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Related Compounds

(1R)-1-[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]ethanamine
CID 126453256
4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 1151097
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500038
2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1130312
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3136379
3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 122562738
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248
2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 3141024
4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1374593
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4034541

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 1151923) is 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is Clc1ccc(NCc2nnc(SCCN3CCOCC3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is PJTWXIPEYNYWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5OS/c22-16-4-6-18(7-5-16)24-15-20-25-26-21(28(20)19-3-1-2-17(23)14-19)30-13-10-27-8-11-29-12-9-27/h1-7,14,24H,8-13,15H2.
What are the key properties of 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 464.42 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 1151923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).