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

C15H20N4OS — CID 63712284

IUPAC3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(CC1CCOCC1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H20N4OS/c1-18(11-12-7-9-20-10-8-12)14-16-17-15(21)19(14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)
InChIKeyNHWUGIMTOJLXMU-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.79
Rot. Bonds4

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

3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 63712284) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID63712284
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(CC1CCOCC1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H20N4OS/c1-18(11-12-7-9-20-10-8-12)14-16-17-15(21)19(14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)
InChIKeyNHWUGIMTOJLXMU-UHFFFAOYSA-N
XLogP2.79
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.79
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-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 61427448
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(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 63711404
3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11299966
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43424258
2-N,3-N-dimethyl-2-N,3-N-bis(oxan-4-ylmethyl)pyrazine-2,3-diamine
CID 75478549
3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391444
4-cyclopentyl-3-[methyl-[(2-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 61411801
4-N-methyl-4-N-(oxan-4-ylmethyl)quinazoline-2,4-diamine
CID 80845799

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 63712284) is 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is CN(CC1CCOCC1)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NHWUGIMTOJLXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-18(11-12-7-9-20-10-8-12)14-16-17-15(21)19(14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21).
What are the key properties of 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 304.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63712284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).