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

C19H21ClN4OS — CID 4725850

IUPAC4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C19H21ClN4OS/c1-2-5-18-22-23-19(26)24(18)21-12-14-8-10-16(11-9-14)25-13-15-6-3-4-7-17(15)20/h3-4,6-11,21H,2,5,12-13H2,1H3,(H,23,26)
InChIKeyXMJQQKMAHWAHFD-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.87
Rot. Bonds8

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

4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725850) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4725850
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C19H21ClN4OS/c1-2-5-18-22-23-19(26)24(18)21-12-14-8-10-16(11-9-14)25-13-15-6-3-4-7-17(15)20/h3-4,6-11,21H,2,5,12-13H2,1H3,(H,23,26)
InChIKeyXMJQQKMAHWAHFD-UHFFFAOYSA-N
XLogP4.87
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.87
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-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544504
4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 175595539
4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725976
4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725874
4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725888
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727697
4-[(2,4-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725868
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725928
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725899
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725931

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725850) is 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XMJQQKMAHWAHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-2-5-18-22-23-19(26)24(18)21-12-14-8-10-16(11-9-14)25-13-15-6-3-4-7-17(15)20/h3-4,6-11,21H,2,5,12-13H2,1H3,(H,23,26).
What are the key properties of 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 388.92 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).