3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione

C14H26N4S — CID 43149333

IUPAC3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)CCCC(C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H26N4S/c1-4-17(5-2)10-6-7-11(3)18-13(12-8-9-12)15-16-14(18)19/h11-12H,4-10H2,1-3H3,(H,16,19)
InChIKeyJGIKVPVYNJGOOH-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.50
Rot. Bonds8

About 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 43149333) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID43149333
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)CCCC(C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H26N4S/c1-4-17(5-2)10-6-7-11(3)18-13(12-8-9-12)15-16-14(18)19/h11-12H,4-10H2,1-3H3,(H,16,19)
InChIKeyJGIKVPVYNJGOOH-UHFFFAOYSA-N
XLogP3.50
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.50
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-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione (CID 43149333) is 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione is CCN(CC)CCCC(C)n1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JGIKVPVYNJGOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-4-17(5-2)10-6-7-11(3)18-13(12-8-9-12)15-16-14(18)19/h11-12H,4-10H2,1-3H3,(H,16,19).
What are the key properties of 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 282.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[5-(diethylamino)pentan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43149333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).