4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione

C9H15N3OS — CID 27261286

IUPAC4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C9H15N3OS/c1-13-6-8-10-11-9(14)12(8)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,14)
InChIKeyAEVMHJMABATWTI-UHFFFAOYSA-N
MW213.31 g/mol
LogP2.20
Rot. Bonds3

About 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 27261286) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID27261286
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C9H15N3OS/c1-13-6-8-10-11-9(14)12(8)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,14)
InChIKeyAEVMHJMABATWTI-UHFFFAOYSA-N
XLogP2.20
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 52.20
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-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (CID 27261286) is 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is COCc1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AEVMHJMABATWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-13-6-8-10-11-9(14)12(8)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,14).
What are the key properties of 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 213.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27261286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).