4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

C17H17ClN4O2S — CID 1017024

IUPAC4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C17H17ClN4O2S/c1-23-15-8-13(9-20-22-11-19-21-17(22)25)7-14(18)16(15)24-10-12-5-3-2-4-6-12/h2-8,11,20H,9-10H2,1H3,(H,21,25)
InChIKeyHTGLWLQNFCHDJO-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.93
Rot. Bonds7

About 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1017024) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID1017024
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C17H17ClN4O2S/c1-23-15-8-13(9-20-22-11-19-21-17(22)25)7-14(18)16(15)24-10-12-5-3-2-4-6-12/h2-8,11,20H,9-10H2,1H3,(H,21,25)
InChIKeyHTGLWLQNFCHDJO-UHFFFAOYSA-N
XLogP3.93
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727381
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727380
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231
4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727357
4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66543999
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727396
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4727771
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727332

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 1017024) is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is COc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HTGLWLQNFCHDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-23-15-8-13(9-20-22-11-19-21-17(22)25)7-14(18)16(15)24-10-12-5-3-2-4-6-12/h2-8,11,20H,9-10H2,1H3,(H,21,25).
What are the key properties of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 376.87 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1017024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).