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

C20H20N6O2S2 — CID 2082877

IUPAC3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H20N6O2S2/c1-3-25(4-2)30(27,28)18-7-5-6-17(12-18)19-23-24-20(29)26(19)22-14-16-10-8-15(13-21)9-11-16/h5-12,14H,3-4H2,1-2H3,(H,24,29)
InChIKeyQVEFGJRUZODPCB-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.39
Rot. Bonds7

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

3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2082877) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2082877
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H20N6O2S2/c1-3-25(4-2)30(27,28)18-7-5-6-17(12-18)19-23-24-20(29)26(19)22-14-16-10-8-15(13-21)9-11-16/h5-12,14H,3-4H2,1-2H3,(H,24,29)
InChIKeyQVEFGJRUZODPCB-UHFFFAOYSA-N
XLogP3.39
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 2082877) is 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is QVEFGJRUZODPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-3-25(4-2)30(27,28)18-7-5-6-17(12-18)19-23-24-20(29)26(19)22-14-16-10-8-15(13-21)9-11-16/h5-12,14H,3-4H2,1-2H3,(H,24,29).
What are the key properties of 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 440.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyanophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2082877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).