2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C15H16N4S2 — CID 4845709

IUPAC2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1ccccc1)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C15H16N4S2/c1-18(10-12-6-3-2-4-7-12)11-19-15(20)16-14(17-19)13-8-5-9-21-13/h2-9H,10-11H2,1H3,(H,16,17,20)
InChIKeyVORRZMDWVSGUHW-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.76
Rot. Bonds5

About 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 4845709) has the molecular formula C15H16N4S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID4845709
Molecular FormulaC15H16N4S2
Molecular Weight316.45 g/mol
Exact Mass316.08
IUPAC Name2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1ccccc1)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C15H16N4S2/c1-18(10-12-6-3-2-4-7-12)11-19-15(20)16-14(17-19)13-8-5-9-21-13/h2-9H,10-11H2,1H3,(H,16,17,20)
InChIKeyVORRZMDWVSGUHW-UHFFFAOYSA-N
XLogP3.76
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.76
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

2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 29429577
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9322014
2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4847677
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 30247345
2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7480093
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321339
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 92510205
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 31582659
2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321338
2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7911294
methyl (2S,4S)-4-hydroxy-1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 9237709

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 4845709) is 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is CN(Cc1ccccc1)Cn1[nH]c(-c2cccs2)nc1=S.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is VORRZMDWVSGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-18(10-12-6-3-2-4-7-12)11-19-15(20)16-14(17-19)13-8-5-9-21-13/h2-9H,10-11H2,1H3,(H,16,17,20).
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 316.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 4845709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).