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

C15H20N4O2S2 — CID 2453561

IUPACN,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESC=CCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S2/c1-4-10-19-14(16-17-15(19)22)12-8-7-9-13(11-12)23(20,21)18(5-2)6-3/h4,7-9,11H,1,5-6,10H2,2-3H3,(H,17,22)
InChIKeyDMKAAAKHYCOXTP-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.82
Rot. Bonds7

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

N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 2453561) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID2453561
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC NameN,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESC=CCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S2/c1-4-10-19-14(16-17-15(19)22)12-8-7-9-13(11-12)23(20,21)18(5-2)6-3/h4,7-9,11H,1,5-6,10H2,2-3H3,(H,17,22)
InChIKeyDMKAAAKHYCOXTP-UHFFFAOYSA-N
XLogP2.82
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 2453561) is N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is C=CCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S.
What is the InChIKey of N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is DMKAAAKHYCOXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-4-10-19-14(16-17-15(19)22)12-8-7-9-13(11-12)23(20,21)18(5-2)6-3/h4,7-9,11H,1,5-6,10H2,2-3H3,(H,17,22).
What are the key properties of N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
N,N-diethyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 352.49 g/mol, XLogP of 2.82, 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-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 2453561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).