3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C20H21ClFN3S — CID 70865668

IUPAC3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(C(C)(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C20H21ClFN3S/c1-4-5-13-12-14(6-11-17(13)21)20(2,3)18-23-24-19(26)25(18)16-9-7-15(22)8-10-16/h6-12H,4-5H2,1-3H3,(H,24,26)
InChIKeyJVYANOFAVVGLIB-UHFFFAOYSA-N
MW389.93 g/mol
LogP6.00
Rot. Bonds5

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

3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 70865668) has the molecular formula C20H21ClFN3S and a molecular weight of 389.93 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID70865668
Molecular FormulaC20H21ClFN3S
Molecular Weight389.93 g/mol
Exact Mass389.11
IUPAC Name3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(C(C)(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C20H21ClFN3S/c1-4-5-13-12-14(6-11-17(13)21)20(2,3)18-23-24-19(26)25(18)16-9-7-15(22)8-10-16/h6-12H,4-5H2,1-3H3,(H,24,26)
InChIKeyJVYANOFAVVGLIB-UHFFFAOYSA-N
XLogP6.00
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 70865668) is 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is CCCc1cc(C(C)(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JVYANOFAVVGLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3S/c1-4-5-13-12-14(6-11-17(13)21)20(2,3)18-23-24-19(26)25(18)16-9-7-15(22)8-10-16/h6-12H,4-5H2,1-3H3,(H,24,26).
What are the key properties of 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 389.93 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 70865668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).