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

C17H17ClN4OS — CID 4727876

IUPAC4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN4OS/c1-12-20-21-17(24)22(12)19-10-14-3-2-4-16(9-14)23-11-13-5-7-15(18)8-6-13/h2-9,19H,10-11H2,1H3,(H,21,24)
InChIKeySLOAFGBOKDZAKP-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.23
Rot. Bonds6

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

4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727876) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4727876
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN4OS/c1-12-20-21-17(24)22(12)19-10-14-3-2-4-16(9-14)23-11-13-5-7-15(18)8-6-13/h2-9,19H,10-11H2,1H3,(H,21,24)
InChIKeySLOAFGBOKDZAKP-UHFFFAOYSA-N
XLogP4.23
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.23
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-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725475
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727697
4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726490
4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 175595539
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727726
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725576
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
4-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66539904
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
2-(4-chlorophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17208702
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725575

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4727876) is 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NCc1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SLOAFGBOKDZAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-12-20-21-17(24)22(12)19-10-14-3-2-4-16(9-14)23-11-13-5-7-15(18)8-6-13/h2-9,19H,10-11H2,1H3,(H,21,24).
What are the key properties of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 360.87 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).