3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione

C14H28N4S — CID 79483078

IUPAC3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CC(C)C)C(CC)CC)n[nH]c1=S
InChIInChI=1S/C14H28N4S/c1-6-9-17-13(15-16-14(17)19)18(10-11(4)5)12(7-2)8-3/h11-12H,6-10H2,1-5H3,(H,16,19)
InChIKeyMCPMOXXGDPYVQY-UHFFFAOYSA-N
MW284.47 g/mol
LogP4.00
Rot. Bonds8

About 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione

3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 79483078) has the molecular formula C14H28N4S and a molecular weight of 284.47 g/mol. Its IUPAC name is 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID79483078
Molecular FormulaC14H28N4S
Molecular Weight284.47 g/mol
Exact Mass284.20
IUPAC Name3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CC(C)C)C(CC)CC)n[nH]c1=S
InChIInChI=1S/C14H28N4S/c1-6-9-17-13(15-16-14(17)19)18(10-11(4)5)12(7-2)8-3/h11-12H,6-10H2,1-5H3,(H,16,19)
InChIKeyMCPMOXXGDPYVQY-UHFFFAOYSA-N
XLogP4.00
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 54.00
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-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 79483078) is 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(CC(C)C)C(CC)CC)n[nH]c1=S.
What is the InChIKey of 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MCPMOXXGDPYVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S/c1-6-9-17-13(15-16-14(17)19)18(10-11(4)5)12(7-2)8-3/h11-12H,6-10H2,1-5H3,(H,16,19).
What are the key properties of 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79483078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).