4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione

C10H19N5S — CID 16768375

IUPAC4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCn1c(N2CCCC2)n[nH]c1=S
InChIInChI=1S/C10H19N5S/c1-13(2)7-8-15-9(11-12-10(15)16)14-5-3-4-6-14/h3-8H2,1-2H3,(H,12,16)
InChIKeyKMBURQLCSZHUMC-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.10
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione

4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16768375) has the molecular formula C10H19N5S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID16768375
Molecular FormulaC10H19N5S
Molecular Weight241.36 g/mol
Exact Mass241.14
IUPAC Name4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCn1c(N2CCCC2)n[nH]c1=S
InChIInChI=1S/C10H19N5S/c1-13(2)7-8-15-9(11-12-10(15)16)14-5-3-4-6-14/h3-8H2,1-2H3,(H,12,16)
InChIKeyKMBURQLCSZHUMC-UHFFFAOYSA-N
XLogP1.10
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.10
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-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione (CID 16768375) is 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione is CN(C)CCn1c(N2CCCC2)n[nH]c1=S.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KMBURQLCSZHUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5S/c1-13(2)7-8-15-9(11-12-10(15)16)14-5-3-4-6-14/h3-8H2,1-2H3,(H,12,16).
What are the key properties of 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).