3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

C12H16N4OS — CID 61427448

IUPAC3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(C)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-15(8-9-17-2)11-13-14-12(18)16(11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,18)
InChIKeyCWQAIGZVMCUYMU-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 61427448) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID61427448
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(C)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-15(8-9-17-2)11-13-14-12(18)16(11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,18)
InChIKeyCWQAIGZVMCUYMU-UHFFFAOYSA-N
XLogP2.01
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.01
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-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645285
3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 79489153
3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645621
3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 63712284
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
CID 81061862
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 61427448) is 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is COCCN(C)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CWQAIGZVMCUYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-15(8-9-17-2)11-13-14-12(18)16(11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,18).
What are the key properties of 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 264.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61427448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).