3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C14H20N4OS — CID 61418172

IUPAC3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1CN(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C14H20N4OS/c1-10(2)18-13(15-16-14(18)20)17(3)9-11-7-5-6-8-12(11)19-4/h5-8,10H,9H2,1-4H3,(H,16,20)
InChIKeyBRAPDAHDZMSVII-UHFFFAOYSA-N
MW292.41 g/mol
LogP3.17
Rot. Bonds5

About 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61418172) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID61418172
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1CN(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C14H20N4OS/c1-10(2)18-13(15-16-14(18)20)17(3)9-11-7-5-6-8-12(11)19-4/h5-8,10H,9H2,1-4H3,(H,16,20)
InChIKeyBRAPDAHDZMSVII-UHFFFAOYSA-N
XLogP3.17
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418124
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
1-[(2-methoxyphenyl)methyl-methylamino]ethanol
CID 67668408
2-bromo-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 61417709
2-[(2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60646378
3,3-diethoxy-N-[(2-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 63628429
5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1H-pyrazol-3-amine
CID 117038777
N-[(2-methoxyphenyl)methyl]-N,5-dimethylpyrimidin-2-amine
CID 171327101
2,2-diethoxy-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 63619044
3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63966437
3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 112663347
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 61418172) is 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is COc1ccccc1CN(C)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BRAPDAHDZMSVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-10(2)18-13(15-16-14(18)20)17(3)9-11-7-5-6-8-12(11)19-4/h5-8,10H,9H2,1-4H3,(H,16,20).
What are the key properties of 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61418172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).