[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate

C15H17F2N5S2 — CID 71760961

IUPAC[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESFc1cccc(F)c1Cn1cc(CSC(=S)N2CCNCC2)nn1
InChIInChI=1S/C15H17F2N5S2/c16-13-2-1-3-14(17)12(13)9-22-8-11(19-20-22)10-24-15(23)21-6-4-18-5-7-21/h1-3,8,18H,4-7,9-10H2
InChIKeyOYHXRZZQVBHCRX-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.03
Rot. Bonds4

About [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate

[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (PubChem CID 71760961) has the molecular formula C15H17F2N5S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
PubChem CID71760961
Molecular FormulaC15H17F2N5S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Name[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESFc1cccc(F)c1Cn1cc(CSC(=S)N2CCNCC2)nn1
InChIInChI=1S/C15H17F2N5S2/c16-13-2-1-3-14(17)12(13)9-22-8-11(19-20-22)10-24-15(23)21-6-4-18-5-7-21/h1-3,8,18H,4-7,9-10H2
InChIKeyOYHXRZZQVBHCRX-UHFFFAOYSA-N
XLogP2.03
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The IUPAC name of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (CID 71760961) is [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.
What is the SMILES notation for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The canonical SMILES for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is Fc1cccc(F)c1Cn1cc(CSC(=S)N2CCNCC2)nn1.
What is the InChIKey of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The InChIKey is OYHXRZZQVBHCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5S2/c16-13-2-1-3-14(17)12(13)9-22-8-11(19-20-22)10-24-15(23)21-6-4-18-5-7-21/h1-3,8,18H,4-7,9-10H2.
What are the key properties of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate has a molecular weight of 369.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is sourced from PubChem (CID 71760961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).