3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione

C12H20N4S — CID 43645575

IUPAC3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1C1CC1)C1CCCC1
InChIInChI=1S/C12H20N4S/c1-2-15(9-5-3-4-6-9)11-13-14-12(17)16(11)10-7-8-10/h9-10H,2-8H2,1H3,(H,14,17)
InChIKeyZJQSQJMIKHYSCI-UHFFFAOYSA-N
MW252.39 g/mol
LogP3.04
Rot. Bonds4

About 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione

3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645575) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID43645575
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1C1CC1)C1CCCC1
InChIInChI=1S/C12H20N4S/c1-2-15(9-5-3-4-6-9)11-13-14-12(17)16(11)10-7-8-10/h9-10H,2-8H2,1H3,(H,14,17)
InChIKeyZJQSQJMIKHYSCI-UHFFFAOYSA-N
XLogP3.04
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 53.04
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-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 43645575) is 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is CCN(c1n[nH]c(=S)n1C1CC1)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZJQSQJMIKHYSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-15(9-5-3-4-6-9)11-13-14-12(17)16(11)10-7-8-10/h9-10H,2-8H2,1H3,(H,14,17).
What are the key properties of 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 252.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).