2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C22H20F6N10S4 — CID 2754674

IUPAC2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1nn(CN2CCN(Cn3nc(C(F)(F)F)n(N=Cc4cccs4)c3=S)CC2)c(=S)n1N=Cc1cccs1
InChIInChI=1S/C22H20F6N10S4/c23-21(24,25)17-31-35(19(39)37(17)29-11-15-3-1-9-41-15)13-33-5-7-34(8-6-33)14-36-20(40)38(18(32-36)22(26,27)28)30-12-16-4-2-10-42-16/h1-4,9-12H,5-8,13-14H2
InChIKeyQKBSWHAEVLCNEV-UHFFFAOYSA-N
MW666.73 g/mol
LogP5.30
Rot. Bonds8

About 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione

2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 2754674) has the molecular formula C22H20F6N10S4 and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID2754674
Molecular FormulaC22H20F6N10S4
Molecular Weight666.73 g/mol
Exact Mass666.07
IUPAC Name2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1nn(CN2CCN(Cn3nc(C(F)(F)F)n(N=Cc4cccs4)c3=S)CC2)c(=S)n1N=Cc1cccs1
InChIInChI=1S/C22H20F6N10S4/c23-21(24,25)17-31-35(19(39)37(17)29-11-15-3-1-9-41-15)13-33-5-7-34(8-6-33)14-36-20(40)38(18(32-36)22(26,27)28)30-12-16-4-2-10-42-16/h1-4,9-12H,5-8,13-14H2
InChIKeyQKBSWHAEVLCNEV-UHFFFAOYSA-N
XLogP5.30
TPSA76.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 2754674) is 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is FC(F)(F)c1nn(CN2CCN(Cn3nc(C(F)(F)F)n(N=Cc4cccs4)c3=S)CC2)c(=S)n1N=Cc1cccs1.
What is the InChIKey of 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is QKBSWHAEVLCNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N10S4/c23-21(24,25)17-31-35(19(39)37(17)29-11-15-3-1-9-41-15)13-33-5-7-34(8-6-33)14-36-20(40)38(18(32-36)22(26,27)28)30-12-16-4-2-10-42-16/h1-4,9-12H,5-8,13-14H2.
What are the key properties of 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 666.73 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-(thiophen-2-ylmethylideneamino)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2754674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).