4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

C9H13F2N3OS — CID 103208792

IUPAC4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)COCCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H13F2N3OS/c10-7(11)5-15-4-3-8-12-13-9(16)14(8)6-1-2-6/h6-7H,1-5H2,(H,13,16)
InChIKeyKFLCMOYJJYFCIY-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.10
Rot. Bonds6

About 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 103208792) has the molecular formula C9H13F2N3OS and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID103208792
Molecular FormulaC9H13F2N3OS
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)COCCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H13F2N3OS/c10-7(11)5-15-4-3-8-12-13-9(16)14(8)6-1-2-6/h6-7H,1-5H2,(H,13,16)
InChIKeyKFLCMOYJJYFCIY-UHFFFAOYSA-N
XLogP2.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 55259920
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208780
3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 103208781
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208785
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 103208789
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208791
4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208793
4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208798
3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 103208799

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 103208792) is 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is FC(F)COCCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KFLCMOYJJYFCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3OS/c10-7(11)5-15-4-3-8-12-13-9(16)14(8)6-1-2-6/h6-7H,1-5H2,(H,13,16).
What are the key properties of 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 249.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).