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

C15H16N4O2S2 — CID 4727396

IUPAC4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)ccc1OCc1cccs1
InChIInChI=1S/C15H16N4O2S2/c1-20-14-7-11(8-17-19-10-16-18-15(19)22)4-5-13(14)21-9-12-3-2-6-23-12/h2-7,10,17H,8-9H2,1H3,(H,18,22)
InChIKeyRNURQGYGLMXABG-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.33
Rot. Bonds7

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

4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4727396) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4727396
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)ccc1OCc1cccs1
InChIInChI=1S/C15H16N4O2S2/c1-20-14-7-11(8-17-19-10-16-18-15(19)22)4-5-13(14)21-9-12-3-2-6-23-12/h2-7,10,17H,8-9H2,1H3,(H,18,22)
InChIKeyRNURQGYGLMXABG-UHFFFAOYSA-N
XLogP3.33
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727767
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 6463534
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290330
2-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290099
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727380
4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377
tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
CID 6965110
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17293810
2-fluoro-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]aniline;hydrochloride
CID 19644504

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 4727396) is 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione is COc1cc(CNn2cn[nH]c2=S)ccc1OCc1cccs1.
What is the InChIKey of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RNURQGYGLMXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-20-14-7-11(8-17-19-10-16-18-15(19)22)4-5-13(14)21-9-12-3-2-6-23-12/h2-7,10,17H,8-9H2,1H3,(H,18,22).
What are the key properties of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 348.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).