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

C16H18N4O2S2 — CID 4727767

IUPAC4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1cccs1
InChIInChI=1S/C16H18N4O2S2/c1-11-18-19-16(23)20(11)17-9-12-5-6-14(15(8-12)21-2)22-10-13-4-3-7-24-13/h3-8,17H,9-10H2,1-2H3,(H,19,23)
InChIKeyUWWLMJJGHFUURP-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.64
Rot. Bonds7

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

4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727767) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4727767
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1cccs1
InChIInChI=1S/C16H18N4O2S2/c1-11-18-19-16(23)20(11)17-9-12-5-6-14(15(8-12)21-2)22-10-13-4-3-7-24-13/h3-8,17H,9-10H2,1-2H3,(H,19,23)
InChIKeyUWWLMJJGHFUURP-UHFFFAOYSA-N
XLogP3.64
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727396
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725576
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725575
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725475
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727726
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
2-fluoro-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]aniline;hydrochloride
CID 19644504
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 6463534
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 2995338

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4727767) is 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1cccs1.
What is the InChIKey of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UWWLMJJGHFUURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-11-18-19-16(23)20(11)17-9-12-5-6-14(15(8-12)21-2)22-10-13-4-3-7-24-13/h3-8,17H,9-10H2,1-2H3,(H,19,23).
What are the key properties of 4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 362.48 g/mol, XLogP of 3.64, 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]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).