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

C18H19ClN4S — CID 1156393

IUPAC4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCc1ccc(CSc2nnc(CNc3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C18H19ClN4S/c1-13-3-5-14(6-4-13)12-24-18-22-21-17(23(18)2)11-20-16-9-7-15(19)8-10-16/h3-10,20H,11-12H2,1-2H3
InChIKeyQNOXZDLNZGDHHV-UHFFFAOYSA-N
MW358.90 g/mol
LogP4.68
Rot. Bonds6

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

4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 1156393) has the molecular formula C18H19ClN4S and a molecular weight of 358.90 g/mol. Its IUPAC name is 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID1156393
Molecular FormulaC18H19ClN4S
Molecular Weight358.90 g/mol
Exact Mass358.10
IUPAC Name4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCc1ccc(CSc2nnc(CNc3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C18H19ClN4S/c1-13-3-5-14(6-4-13)12-24-18-22-21-17(23(18)2)11-20-16-9-7-15(19)8-10-16/h3-10,20H,11-12H2,1-2H3
InChIKeyQNOXZDLNZGDHHV-UHFFFAOYSA-N
XLogP4.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylaniline
CID 1164594
4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
CID 1082168
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164573
tert-butyl N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823520
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 1007997
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
N-[(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
CID 1012320
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (CID 1156393) is 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is Cc1ccc(CSc2nnc(CNc3ccc(Cl)cc3)n2C)cc1.
What is the InChIKey of 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is QNOXZDLNZGDHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4S/c1-13-3-5-14(6-4-13)12-24-18-22-21-17(23(18)2)11-20-16-9-7-15(19)8-10-16/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 358.90 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 1156393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).