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

C9H15F2N3OS — CID 103208781

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCOCC(F)F)n[nH]c1=S
InChIInChI=1S/C9H15F2N3OS/c1-2-4-14-8(12-13-9(14)16)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H,13,16)
InChIKeyYAZGFZINZWEGMN-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.17
Rot. Bonds7

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

3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 103208781) has the molecular formula C9H15F2N3OS and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID103208781
Molecular FormulaC9H15F2N3OS
Molecular Weight251.30 g/mol
Exact Mass251.09
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCOCC(F)F)n[nH]c1=S
InChIInChI=1S/C9H15F2N3OS/c1-2-4-14-8(12-13-9(14)16)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H,13,16)
InChIKeyYAZGFZINZWEGMN-UHFFFAOYSA-N
XLogP2.17
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.17
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-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827907
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828270
3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208779
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208780
4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208782
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-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208784
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione (CID 103208781) is 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(CCOCC(F)F)n[nH]c1=S.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YAZGFZINZWEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3OS/c1-2-4-14-8(12-13-9(14)16)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H,13,16).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.30 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).