4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione

C6H9N3OS — CID 115390265

IUPAC4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione
SMILESCOc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C6H9N3OS/c1-10-5-7-8-6(11)9(5)4-2-3-4/h4H,2-3H2,1H3,(H,8,11)
InChIKeyCDGPAODRGBNXQM-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.28
Rot. Bonds2

About 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione (PubChem CID 115390265) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione
PubChem CID115390265
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione
SMILESCOc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C6H9N3OS/c1-10-5-7-8-6(11)9(5)4-2-3-4/h4H,2-3H2,1H3,(H,8,11)
InChIKeyCDGPAODRGBNXQM-UHFFFAOYSA-N
XLogP1.28
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115390407
4-cyclopropyl-3-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 103020857
3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
CID 4962443
4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 27261286
4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390371
4-cyclopropyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939421
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4774724
3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390269
4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115390291
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione (CID 115390265) is 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione is COc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione?
The InChIKey is CDGPAODRGBNXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-10-5-7-8-6(11)9(5)4-2-3-4/h4H,2-3H2,1H3,(H,8,11).
What are the key properties of 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione has a molecular weight of 171.22 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).