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

C12H21N3S — CID 107419533

IUPAC4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC1CCCC1C
InChIInChI=1S/C12H21N3S/c1-3-5-11-13-14-12(16)15(11)8-10-7-4-6-9(10)2/h9-10H,3-8H2,1-2H3,(H,14,16)
InChIKeySMPFJFZPENNGBT-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.33
Rot. Bonds4

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

4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 107419533) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID107419533
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC1CCCC1C
InChIInChI=1S/C12H21N3S/c1-3-5-11-13-14-12(16)15(11)8-10-7-4-6-9(10)2/h9-10H,3-8H2,1-2H3,(H,14,16)
InChIKeySMPFJFZPENNGBT-UHFFFAOYSA-N
XLogP3.33
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.33
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-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione (CID 107419533) is 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CC1CCCC1C.
What is the InChIKey of 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SMPFJFZPENNGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-5-11-13-14-12(16)15(11)8-10-7-4-6-9(10)2/h9-10H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclopentyl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107419533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).