4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

C11H11F2N3S — CID 17372145

IUPAC4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)cc1F
InChIInChI=1S/C11H11F2N3S/c1-2-3-10-14-15-11(17)16(10)9-5-4-7(12)6-8(9)13/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeySASQPZVIMMQMLR-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.16
Rot. Bonds3

About 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 17372145) has the molecular formula C11H11F2N3S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID17372145
Molecular FormulaC11H11F2N3S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)cc1F
InChIInChI=1S/C11H11F2N3S/c1-2-3-10-14-15-11(17)16(10)9-5-4-7(12)6-8(9)13/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeySASQPZVIMMQMLR-UHFFFAOYSA-N
XLogP3.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871
4-(4-Fluorophenyl)-2,4-dihydro-5-(1-(1-piperidinyl)ethyl)-3H-1,2,4-triazole-3-thione
CID 4995910
5-(methoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 801567
5-(2,2-dimethoxyethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 2764610

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 17372145) is 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SASQPZVIMMQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3S/c1-2-3-10-14-15-11(17)16(10)9-5-4-7(12)6-8(9)13/h4-6H,2-3H2,1H3,(H,15,17).
What are the key properties of 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).