3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione

C6H9F2N3OS — CID 139350357

IUPAC3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(F)C(O)CF)n[nH]c1=S
InChIInChI=1S/C6H9F2N3OS/c1-11-5(9-10-6(11)13)4(8)3(12)2-7/h3-4,12H,2H2,1H3,(H,10,13)
InChIKeyIOOCYWZJWALLBD-UHFFFAOYSA-N
MW209.22 g/mol
LogP0.82
Rot. Bonds3

About 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 139350357) has the molecular formula C6H9F2N3OS and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID139350357
Molecular FormulaC6H9F2N3OS
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(F)C(O)CF)n[nH]c1=S
InChIInChI=1S/C6H9F2N3OS/c1-11-5(9-10-6(11)13)4(8)3(12)2-7/h3-4,12H,2H2,1H3,(H,10,13)
InChIKeyIOOCYWZJWALLBD-UHFFFAOYSA-N
XLogP0.82
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
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 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 139350357) is 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C(F)C(O)CF)n[nH]c1=S.
What is the InChIKey of 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IOOCYWZJWALLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3OS/c1-11-5(9-10-6(11)13)4(8)3(12)2-7/h3-4,12H,2H2,1H3,(H,10,13).
What are the key properties of 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 209.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-difluoro-2-hydroxypropyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139350357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).