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

C14H18N4S — CID 63829959

IUPAC4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1(Cn2c(-c3ccccn3)n[nH]c2=S)CCCC1
InChIInChI=1S/C14H18N4S/c1-14(7-3-4-8-14)10-18-12(16-17-13(18)19)11-6-2-5-9-15-11/h2,5-6,9H,3-4,7-8,10H2,1H3,(H,17,19)
InChIKeyUQEISOXUEPUPHN-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.58
Rot. Bonds3

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

4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63829959) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID63829959
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1(Cn2c(-c3ccccn3)n[nH]c2=S)CCCC1
InChIInChI=1S/C14H18N4S/c1-14(7-3-4-8-14)10-18-12(16-17-13(18)19)11-6-2-5-9-15-11/h2,5-6,9H,3-4,7-8,10H2,1H3,(H,17,19)
InChIKeyUQEISOXUEPUPHN-UHFFFAOYSA-N
XLogP3.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.58
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 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 63829959) is 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is CC1(Cn2c(-c3ccccn3)n[nH]c2=S)CCCC1.
What is the InChIKey of 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is UQEISOXUEPUPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-14(7-3-4-8-14)10-18-12(16-17-13(18)19)11-6-2-5-9-15-11/h2,5-6,9H,3-4,7-8,10H2,1H3,(H,17,19).
What are the key properties of 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 274.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63829959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).