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

C14H27N5S — CID 103190491

IUPAC4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1C1CCCC1)C(C)CN(C)C
InChIInChI=1S/C14H27N5S/c1-5-18(11(2)10-17(3)4)13-15-16-14(20)19(13)12-8-6-7-9-12/h11-12H,5-10H2,1-4H3,(H,16,20)
InChIKeyQUCFNTGHHRHFPP-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.83
Rot. Bonds6

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

4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 103190491) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione
PubChem CID103190491
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1C1CCCC1)C(C)CN(C)C
InChIInChI=1S/C14H27N5S/c1-5-18(11(2)10-17(3)4)13-15-16-14(20)19(13)12-8-6-7-9-12/h11-12H,5-10H2,1-4H3,(H,16,20)
InChIKeyQUCFNTGHHRHFPP-UHFFFAOYSA-N
XLogP2.83
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.83
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-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione (CID 103190491) is 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione is CCN(c1n[nH]c(=S)n1C1CCCC1)C(C)CN(C)C.
What is the InChIKey of 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QUCFNTGHHRHFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-5-18(11(2)10-17(3)4)13-15-16-14(20)19(13)12-8-6-7-9-12/h11-12H,5-10H2,1-4H3,(H,16,20).
What are the key properties of 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 297.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103190491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).