5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione

C21H26N4O2S — CID 55434605

IUPAC5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)CCOc3cccc(C)c3)c(=S)n2C)cc1
InChIInChI=1S/C21H26N4O2S/c1-16-6-5-7-19(14-16)27-13-12-23(2)15-25-21(28)24(3)20(22-25)17-8-10-18(26-4)11-9-17/h5-11,14H,12-13,15H2,1-4H3
InChIKeyUQPYRTLFGCMWDC-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.90
Rot. Bonds8

About 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione

5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 55434605) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
PubChem CID55434605
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)CCOc3cccc(C)c3)c(=S)n2C)cc1
InChIInChI=1S/C21H26N4O2S/c1-16-6-5-7-19(14-16)27-13-12-23(2)15-25-21(28)24(3)20(22-25)17-8-10-18(26-4)11-9-17/h5-11,14H,12-13,15H2,1-4H3
InChIKeyUQPYRTLFGCMWDC-UHFFFAOYSA-N
XLogP3.90
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-benzyl-5-(4-ethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863273
4-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058
3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 919877
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2,4-dimethyl-5-(4-methoxyphenyl)-
CID 3066612
5-[(3-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 854799
4-(Benzylideneamino)-5-(3-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6880501
4-benzyl-5-[4-(difluoromethoxy)-3-ethoxyphenyl]-4H-1,2,4-triazole-3-thiol
CID 4867896

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione (CID 55434605) is 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN(C)CCOc3cccc(C)c3)c(=S)n2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is UQPYRTLFGCMWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-16-6-5-7-19(14-16)27-13-12-23(2)15-25-21(28)24(3)20(22-25)17-8-10-18(26-4)11-9-17/h5-11,14H,12-13,15H2,1-4H3.
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 398.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55434605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).