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

C15H19N3S — CID 63829958

IUPAC4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC1(Cn2c(-c3ccccc3)n[nH]c2=S)CCCC1
InChIInChI=1S/C15H19N3S/c1-15(9-5-6-10-15)11-18-13(16-17-14(18)19)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,17,19)
InChIKeyNEKCQYNDPNSGIZ-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.19
Rot. Bonds3

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

4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 63829958) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID63829958
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC1(Cn2c(-c3ccccc3)n[nH]c2=S)CCCC1
InChIInChI=1S/C15H19N3S/c1-15(9-5-6-10-15)11-18-13(16-17-14(18)19)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,17,19)
InChIKeyNEKCQYNDPNSGIZ-UHFFFAOYSA-N
XLogP4.19
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 63829958) is 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is CC1(Cn2c(-c3ccccc3)n[nH]c2=S)CCCC1.
What is the InChIKey of 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NEKCQYNDPNSGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-15(9-5-6-10-15)11-18-13(16-17-14(18)19)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,17,19).
What are the key properties of 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 273.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63829958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).