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

C14H26N4S — CID 55000576

IUPAC4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)CN(c1n[nH]c(=S)n1C1CCCC1)C(C)C
InChIInChI=1S/C14H26N4S/c1-10(2)9-17(11(3)4)13-15-16-14(19)18(13)12-7-5-6-8-12/h10-12H,5-9H2,1-4H3,(H,16,19)
InChIKeyBMUZIPSQVCHCHA-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.93
Rot. Bonds5

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

4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 55000576) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID55000576
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)CN(c1n[nH]c(=S)n1C1CCCC1)C(C)C
InChIInChI=1S/C14H26N4S/c1-10(2)9-17(11(3)4)13-15-16-14(19)18(13)12-7-5-6-8-12/h10-12H,5-9H2,1-4H3,(H,16,19)
InChIKeyBMUZIPSQVCHCHA-UHFFFAOYSA-N
XLogP3.93
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.93
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 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (CID 55000576) is 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is CC(C)CN(c1n[nH]c(=S)n1C1CCCC1)C(C)C.
What is the InChIKey of 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BMUZIPSQVCHCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-10(2)9-17(11(3)4)13-15-16-14(19)18(13)12-7-5-6-8-12/h10-12H,5-9H2,1-4H3,(H,16,19).
What are the key properties of 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 282.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55000576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).