4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione

C17H16Cl2N4OS — CID 4727697

IUPAC4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N4OS/c1-11-21-22-17(25)23(11)20-9-12-2-6-15(7-3-12)24-10-13-4-5-14(18)8-16(13)19/h2-8,20H,9-10H2,1H3,(H,22,25)
InChIKeyZRBLLSOCYDFZMG-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.88
Rot. Bonds6

About 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727697) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4727697
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N4OS/c1-11-21-22-17(25)23(11)20-9-12-2-6-15(7-3-12)24-10-13-4-5-14(18)8-16(13)19/h2-8,20H,9-10H2,1H3,(H,22,25)
InChIKeyZRBLLSOCYDFZMG-UHFFFAOYSA-N
XLogP4.88
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727726
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727737
4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727714
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727876
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725575
4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725850
4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 175595539
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66540754
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726240
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726413
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126119576

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4727697) is 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZRBLLSOCYDFZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4OS/c1-11-21-22-17(25)23(11)20-9-12-2-6-15(7-3-12)24-10-13-4-5-14(18)8-16(13)19/h2-8,20H,9-10H2,1H3,(H,22,25).
What are the key properties of 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 395.32 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).