4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H12FN3S — CID 26434261

IUPAC4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-7(2)10-13-14-11(16)15(10)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,16)
InChIKeyYPZMZNBGIJIDCW-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.19
Rot. Bonds2

About 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 26434261) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID26434261
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-7(2)10-13-14-11(16)15(10)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,16)
InChIKeyYPZMZNBGIJIDCW-UHFFFAOYSA-N
XLogP3.19
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
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
2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione
CID 672502

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 26434261) is 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YPZMZNBGIJIDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-7(2)10-13-14-11(16)15(10)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,16).
What are the key properties of 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 26434261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).