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

C15H20N4S2 — CID 61449428

IUPAC4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N(Cc2cccs2)C2CC2)n1C1CCCC1
InChIInChI=1S/C15H20N4S2/c20-15-17-16-14(19(15)12-4-1-2-5-12)18(11-7-8-11)10-13-6-3-9-21-13/h3,6,9,11-12H,1-2,4-5,7-8,10H2,(H,17,20)
InChIKeyJFGGFAMOQYQADE-UHFFFAOYSA-N
MW320.49 g/mol
LogP4.29
Rot. Bonds5

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

4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 61449428) has the molecular formula C15H20N4S2 and a molecular weight of 320.49 g/mol. Its IUPAC name is 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID61449428
Molecular FormulaC15H20N4S2
Molecular Weight320.49 g/mol
Exact Mass320.11
IUPAC Name4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N(Cc2cccs2)C2CC2)n1C1CCCC1
InChIInChI=1S/C15H20N4S2/c20-15-17-16-14(19(15)12-4-1-2-5-12)18(11-7-8-11)10-13-6-3-9-21-13/h3,6,9,11-12H,1-2,4-5,7-8,10H2,(H,17,20)
InChIKeyJFGGFAMOQYQADE-UHFFFAOYSA-N
XLogP4.29
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione (CID 61449428) is 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N(Cc2cccs2)C2CC2)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JFGGFAMOQYQADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2/c20-15-17-16-14(19(15)12-4-1-2-5-12)18(11-7-8-11)10-13-6-3-9-21-13/h3,6,9,11-12H,1-2,4-5,7-8,10H2,(H,17,20).
What are the key properties of 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 320.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61449428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).