4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione

C19H22N4O2S — CID 17482083

IUPAC4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1cccc(-n2cnn(CN(C)CCOc3ccccc3)c2=S)c1
InChIInChI=1S/C19H22N4O2S/c1-21(11-12-25-17-8-4-3-5-9-17)15-23-19(26)22(14-20-23)16-7-6-10-18(13-16)24-2/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyVCTQURJQOCUEDC-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.38
Rot. Bonds8

About 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione

4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 17482083) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
PubChem CID17482083
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1cccc(-n2cnn(CN(C)CCOc3ccccc3)c2=S)c1
InChIInChI=1S/C19H22N4O2S/c1-21(11-12-25-17-8-4-3-5-9-17)15-23-19(26)22(14-20-23)16-7-6-10-18(13-16)24-2/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyVCTQURJQOCUEDC-UHFFFAOYSA-N
XLogP3.38
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3740925
4-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 5015978
5-{[3-(dimethylamino)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 701485
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione
CID 8145397
4-[2,3-dihydro-4-(1-methylethyl)-1,4-benzoxazine-7-yl]-3-trifluoromethyl-4,5-dihydro-1-methyl-1,2,4-triazol-5(1H)-thione
CID 19025394
4-Hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione
CID 90996576
2-(5-butoxy-2-fluorophenyl)-4-methyl-3H-1,2,4-triazole
CID 160468528
4-(2-Fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 8143720
2-[[4-(4-Fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione
CID 8145396
(3-Fluorophenyl)methyl-[[4-(3-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 8208436
2-[[(3-Fluorophenyl)methyl-methylamino]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione
CID 8208437
4-(3-Methoxyphenyl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 8227222

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione (CID 17482083) is 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione is COc1cccc(-n2cnn(CN(C)CCOc3ccccc3)c2=S)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is VCTQURJQOCUEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-21(11-12-25-17-8-4-3-5-9-17)15-23-19(26)22(14-20-23)16-7-6-10-18(13-16)24-2/h3-10,13-14H,11-12,15H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 370.48 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17482083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).