3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C19H20BrN5O2S2 — CID 6903271

IUPAC3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN5O2S2/c1-3-24(4-2)29(26,27)17-7-5-6-15(12-17)18-22-23-19(28)25(18)21-13-14-8-10-16(20)11-9-14/h5-13H,3-4H2,1-2H3,(H,23,28)/b21-13+
InChIKeyAVYPWHNNJIRTFN-FYJGNVAPSA-N
MW494.44 g/mol
LogP4.28
Rot. Bonds7

About 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 6903271) has the molecular formula C19H20BrN5O2S2 and a molecular weight of 494.44 g/mol. Its IUPAC name is 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID6903271
Molecular FormulaC19H20BrN5O2S2
Molecular Weight494.44 g/mol
Exact Mass493.02
IUPAC Name3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN5O2S2/c1-3-24(4-2)29(26,27)17-7-5-6-15(12-17)18-22-23-19(28)25(18)21-13-14-8-10-16(20)11-9-14/h5-13H,3-4H2,1-2H3,(H,23,28)/b21-13+
InChIKeyAVYPWHNNJIRTFN-FYJGNVAPSA-N
XLogP4.28
TPSA83.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CID 2346923
N-benzyl-2-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 155514801
3-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CID 2386023
3-[4-[(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2378760
3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2082877
N,N-Diethyl-3-(5-mercapto-4-phenethyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide
CID 2346386
3-[4-[(Z)-(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 5634815
3-[4-[(Z)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 5678598
3-[4-[(E)-(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 6892596
3-[4-[(Z)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 8045830

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 6903271) is 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is AVYPWHNNJIRTFN-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20BrN5O2S2/c1-3-24(4-2)29(26,27)17-7-5-6-15(12-17)18-22-23-19(28)25(18)21-13-14-8-10-16(20)11-9-14/h5-13H,3-4H2,1-2H3,(H,23,28)/b21-13+.
What are the key properties of 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 494.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 6903271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).