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

C9H15N3S — CID 107414211

IUPAC4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(Cn2cn[nH]c2=S)C1
InChIInChI=1S/C9H15N3S/c1-7-2-3-8(4-7)5-12-6-10-11-9(12)13/h6-8H,2-5H2,1H3,(H,11,13)
InChIKeyHHUFHDDQKQQEBA-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.38
Rot. Bonds2

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

4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 107414211) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID107414211
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(Cn2cn[nH]c2=S)C1
InChIInChI=1S/C9H15N3S/c1-7-2-3-8(4-7)5-12-6-10-11-9(12)13/h6-8H,2-5H2,1H3,(H,11,13)
InChIKeyHHUFHDDQKQQEBA-UHFFFAOYSA-N
XLogP2.38
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.38
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-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 60855283
4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
CID 102906694
4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
3-[(3-methylcyclopentyl)methyl]-2-phenylimidazolidin-4-one
CID 107416096
1-[(3-methylcyclohexyl)methyl]benzimidazol-5-amine
CID 114130078
3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63244039
7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414256
8-[(3-methylcyclopentyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 107415395
4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
CID 107414896
6,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-5,7-dihydro-4H-indol-4-amine
CID 107415147
1-[(3-methylcyclopentyl)methyl]piperazin-2-one
CID 107415470

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione (CID 107414211) is 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione is CC1CCC(Cn2cn[nH]c2=S)C1.
What is the InChIKey of 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HHUFHDDQKQQEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-7-2-3-8(4-7)5-12-6-10-11-9(12)13/h6-8H,2-5H2,1H3,(H,11,13).
What are the key properties of 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 197.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107414211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).