N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide

C13H18N4O2S2 — CID 2369686

IUPACN,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2C)c1
InChIInChI=1S/C13H18N4O2S2/c1-4-17(5-2)21(18,19)11-8-6-7-10(9-11)12-14-15-13(20)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,20)
InChIKeyPZJDIELBRRRAGY-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.18
Rot. Bonds5

About N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide

N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 2369686) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID2369686
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2C)c1
InChIInChI=1S/C13H18N4O2S2/c1-4-17(5-2)21(18,19)11-8-6-7-10(9-11)12-14-15-13(20)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,20)
InChIKeyPZJDIELBRRRAGY-UHFFFAOYSA-N
XLogP2.18
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.18
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 N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 2369686) is N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2C)c1.
What is the InChIKey of N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is PZJDIELBRRRAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-4-17(5-2)21(18,19)11-8-6-7-10(9-11)12-14-15-13(20)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,20).
What are the key properties of N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 2369686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).