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

C21H18Cl2N4OS — CID 4727714

IUPAC4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12
InChIInChI=1S/C21H18Cl2N4OS/c1-13-25-26-21(29)27(13)24-11-18-17-5-3-2-4-14(17)7-9-20(18)28-12-15-6-8-16(22)10-19(15)23/h2-10,24H,11-12H2,1H3,(H,26,29)
InChIKeyTXBJQJNOQFTYGT-UHFFFAOYSA-N
MW445.38 g/mol
LogP6.03
Rot. Bonds6

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

4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727714) has the molecular formula C21H18Cl2N4OS and a molecular weight of 445.38 g/mol. Its IUPAC name is 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4727714
Molecular FormulaC21H18Cl2N4OS
Molecular Weight445.38 g/mol
Exact Mass444.06
IUPAC Name4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12
InChIInChI=1S/C21H18Cl2N4OS/c1-13-25-26-21(29)27(13)24-11-18-17-5-3-2-4-14(17)7-9-20(18)28-12-15-6-8-16(22)10-19(15)23/h2-10,24H,11-12H2,1H3,(H,26,29)
InChIKeyTXBJQJNOQFTYGT-UHFFFAOYSA-N
XLogP6.03
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.03
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-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727737
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727726
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727697
N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294819
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726101
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725931
4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726413
4-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544412
N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-methoxyethanamine;hydrochloride
CID 17294824
(2S)-N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]butan-2-amine
CID 40726488
N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]-1-phenylethanamine
CID 4715514
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66540754

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4727714) is 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12.
What is the InChIKey of 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TXBJQJNOQFTYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS/c1-13-25-26-21(29)27(13)24-11-18-17-5-3-2-4-14(17)7-9-20(18)28-12-15-6-8-16(22)10-19(15)23/h2-10,24H,11-12H2,1H3,(H,26,29).
What are the key properties of 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 445.38 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).