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

C14H20N4S — CID 43645277

IUPAC3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(C)N(C)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H20N4S/c1-10(2)11(3)17(4)13-15-16-14(19)18(13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,16,19)
InChIKeyXCYGBABXXRDFLG-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.41
Rot. Bonds4

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

3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645277) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID43645277
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(C)N(C)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H20N4S/c1-10(2)11(3)17(4)13-15-16-14(19)18(13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,16,19)
InChIKeyXCYGBABXXRDFLG-UHFFFAOYSA-N
XLogP3.41
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 43645277) is 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is CC(C)C(C)N(C)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XCYGBABXXRDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-10(2)11(3)17(4)13-15-16-14(19)18(13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,16,19).
What are the key properties of 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 276.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).