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

C16H24N4O2S2 — CID 2375953

IUPACN,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CC(C)C)c1
InChIInChI=1S/C16H24N4O2S2/c1-5-19(6-2)24(21,22)14-9-7-8-13(10-14)15-17-18-16(23)20(15)11-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,23)
InChIKeyLQUAGBSCHVJCFG-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.29
Rot. Bonds7

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

N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2375953) has the molecular formula C16H24N4O2S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2375953
Molecular FormulaC16H24N4O2S2
Molecular Weight368.53 g/mol
Exact Mass368.13
IUPAC NameN,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CC(C)C)c1
InChIInChI=1S/C16H24N4O2S2/c1-5-19(6-2)24(21,22)14-9-7-8-13(10-14)15-17-18-16(23)20(15)11-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,23)
InChIKeyLQUAGBSCHVJCFG-UHFFFAOYSA-N
XLogP3.29
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.29
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-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2375953) is N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CC(C)C)c1.
What is the InChIKey of N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is LQUAGBSCHVJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S2/c1-5-19(6-2)24(21,22)14-9-7-8-13(10-14)15-17-18-16(23)20(15)11-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,23).
What are the key properties of N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 368.53 g/mol, XLogP of 3.29, 7 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-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2375953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).