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

C17H18N4O2S — CID 891913

IUPAC4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(CNn2cn[nH]c2=S)c1OCc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-22-15-9-5-8-14(10-19-21-12-18-20-17(21)24)16(15)23-11-13-6-3-2-4-7-13/h2-9,12,19H,10-11H2,1H3,(H,20,24)
InChIKeyCASAILPRSPSDCH-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.27
Rot. Bonds7

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

4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 891913) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID891913
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(CNn2cn[nH]c2=S)c1OCc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-22-15-9-5-8-14(10-19-21-12-18-20-17(21)24)16(15)23-11-13-6-3-2-4-7-13/h2-9,12,19H,10-11H2,1H3,(H,20,24)
InChIKeyCASAILPRSPSDCH-UHFFFAOYSA-N
XLogP3.27
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.27
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-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 2215170
N*1*-(2-Allyloxy-3-methoxy-benzyl)-tetrazole-1,5-diamine
CID 3155255
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2214999
4-{[4-(allyloxy)-3-methoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 4109208
4-(4-Benzyloxy-3-chloro-5-methoxy-benzylamino)-4H-[1,2,4]triazole-3-thiol
CID 1017024
4-(3-Allyloxy-benzylamino)-4H-[1,2,4]triazole-3-thiol
CID 2214619
4-(4-Allyloxy-3-methoxy-benzylamino)-4H-[1,2,4]triazole-3-thiol
CID 2215058
4-({3-bromo-4-[(2-fluorobenzyl)oxy]-5-methoxybenzyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2215147
4-{[4-(allyloxy)-3-ethoxybenzyl]amino}-4H-1,2,4-triazole-3-thiol
CID 2215327
4-(2-Allyloxy-benzylamino)-5-methyl-4H-[1,2,4]triazole-3-thiol
CID 2958850
4-{[(E)-(2,3-dimethoxyphenyl)methylidene]amino}-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 5350962
4-((4-Ethoxy-3-methoxybenzylidene)amino)-5-(3-ME-PH)-4H-1,2,4-triazole-3-thiol
CID 6861340

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 891913) is 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is COc1cccc(CNn2cn[nH]c2=S)c1OCc1ccccc1.
What is the InChIKey of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CASAILPRSPSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-15-9-5-8-14(10-19-21-12-18-20-17(21)24)16(15)23-11-13-6-3-2-4-7-13/h2-9,12,19H,10-11H2,1H3,(H,20,24).
What are the key properties of 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 342.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 891913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).