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

C11H22N4S — CID 63966437

IUPAC3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(C)N(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C11H22N4S/c1-7-11(4,5)14(6)9-12-13-10(16)15(9)8(2)3/h8H,7H2,1-6H3,(H,13,16)
InChIKeyIZGDJZMGGYIUSW-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.15
Rot. Bonds4

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

3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63966437) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID63966437
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(C)N(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C11H22N4S/c1-7-11(4,5)14(6)9-12-13-10(16)15(9)8(2)3/h8H,7H2,1-6H3,(H,13,16)
InChIKeyIZGDJZMGGYIUSW-UHFFFAOYSA-N
XLogP3.15
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.15
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(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 63966437) is 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CCC(C)(C)N(C)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IZGDJZMGGYIUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-7-11(4,5)14(6)9-12-13-10(16)15(9)8(2)3/h8H,7H2,1-6H3,(H,13,16).
What are the key properties of 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 242.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63966437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).