4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione

C15H19F2N5S — CID 14229325

IUPAC4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(Cc2n[nH]c(=S)n2Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C15H19F2N5S/c1-20-2-4-21(5-3-20)10-14-18-19-15(23)22(14)9-11-6-12(16)8-13(17)7-11/h6-8H,2-5,9-10H2,1H3,(H,19,23)
InChIKeyWHXBUJAMYMWZJT-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.01
Rot. Bonds4

About 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione

4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 14229325) has the molecular formula C15H19F2N5S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID14229325
Molecular FormulaC15H19F2N5S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(Cc2n[nH]c(=S)n2Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C15H19F2N5S/c1-20-2-4-21(5-3-20)10-14-18-19-15(23)22(14)9-11-6-12(16)8-13(17)7-11/h6-8H,2-5,9-10H2,1H3,(H,19,23)
InChIKeyWHXBUJAMYMWZJT-UHFFFAOYSA-N
XLogP2.01
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 14229325) is 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione is CN1CCN(Cc2n[nH]c(=S)n2Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WHXBUJAMYMWZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5S/c1-20-2-4-21(5-3-20)10-14-18-19-15(23)22(14)9-11-6-12(16)8-13(17)7-11/h6-8H,2-5,9-10H2,1H3,(H,19,23).
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 339.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14229325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).