4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione

C15H27N3S — CID 115390958

IUPAC4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(C2(CC(C)C)CCCC2)n[nH]c1=S
InChIInChI=1S/C15H27N3S/c1-11(2)9-15(7-5-6-8-15)13-16-17-14(19)18(13)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,17,19)
InChIKeyHTXRFKYMJMSVKY-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.45
Rot. Bonds5

About 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione (PubChem CID 115390958) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
PubChem CID115390958
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(C2(CC(C)C)CCCC2)n[nH]c1=S
InChIInChI=1S/C15H27N3S/c1-11(2)9-15(7-5-6-8-15)13-16-17-14(19)18(13)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,17,19)
InChIKeyHTXRFKYMJMSVKY-UHFFFAOYSA-N
XLogP4.45
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropyl)-5-[1-(2-methylpropyl)cyclopentyl]-1,2,4-triazol-3-yl]methanol
CID 115397163
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
4-ethyl-3-(1-methylcyclopentyl)-1H-1,2,4-triazole-5-thione
CID 115389531
4-(2-methylpropyl)-3-(thiolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390813
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390826
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199
3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115390887
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 136935144

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione (CID 115390958) is 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(C2(CC(C)C)CCCC2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HTXRFKYMJMSVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-11(2)9-15(7-5-6-8-15)13-16-17-14(19)18(13)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,17,19).
What are the key properties of 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 281.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).