4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione

C8H14N4S — CID 60855283

IUPAC4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCC(Cn2cn[nH]c2=S)C1
InChIInChI=1S/C8H14N4S/c1-11-3-2-7(4-11)5-12-6-9-10-8(12)13/h6-7H,2-5H2,1H3,(H,10,13)
InChIKeyNRSWPFSRWXTNGD-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.89
Rot. Bonds2

About 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione

4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 60855283) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID60855283
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCC(Cn2cn[nH]c2=S)C1
InChIInChI=1S/C8H14N4S/c1-11-3-2-7(4-11)5-12-6-9-10-8(12)13/h6-7H,2-5H2,1H3,(H,10,13)
InChIKeyNRSWPFSRWXTNGD-UHFFFAOYSA-N
XLogP0.89
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 107414211
4-methyl-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazole
CID 89147179
1,3-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294276
1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione
CID 60854949
4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326344
5-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138899
2-cyclopentyl-1-[(1-methylpyrrolidin-3-yl)methyl]imidazole
CID 155911076
3-[[3-(aziridin-1-ylmethyl)azetidin-1-yl]methyl]-1-methylpyrrolidine
CID 91076438
5-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-dione
CID 115114598
2-[(3R)-1-methylpyrrolidin-3-yl]ethanethiol
CID 59948989
1-[(1-methylpyrrolidin-3-yl)methyl]-N-propan-2-ylimidazol-2-amine
CID 106563035

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 60855283) is 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione is CN1CCC(Cn2cn[nH]c2=S)C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NRSWPFSRWXTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-11-3-2-7(4-11)5-12-6-9-10-8(12)13/h6-7H,2-5H2,1H3,(H,10,13).
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 198.29 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60855283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).