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

C10H20N4S — CID 43424282

IUPAC3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H20N4S/c1-5-6-7-13(4)9-11-12-10(15)14(9)8(2)3/h8H,5-7H2,1-4H3,(H,12,15)
InChIKeyOJHVYMICVRIKLC-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.76
Rot. Bonds5

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

3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43424282) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43424282
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H20N4S/c1-5-6-7-13(4)9-11-12-10(15)14(9)8(2)3/h8H,5-7H2,1-4H3,(H,12,15)
InChIKeyOJHVYMICVRIKLC-UHFFFAOYSA-N
XLogP2.76
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.76
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-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 43424282) is 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CCCCN(C)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OJHVYMICVRIKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-5-6-7-13(4)9-11-12-10(15)14(9)8(2)3/h8H,5-7H2,1-4H3,(H,12,15).
What are the key properties of 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 228.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).