N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide

C13H17N5O4S2 — CID 4781037

IUPACN,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S2/c1-4-17(5-2)24(21,22)10-6-7-12(11(8-10)18(19)20)23-13-15-14-9-16(13)3/h6-9H,4-5H2,1-3H3
InChIKeyYEKKAOQHDMULJF-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.90
Rot. Bonds7

About N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide (PubChem CID 4781037) has the molecular formula C13H17N5O4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
PubChem CID4781037
Molecular FormulaC13H17N5O4S2
Molecular Weight371.44 g/mol
Exact Mass371.07
IUPAC NameN,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S2/c1-4-17(5-2)24(21,22)10-6-7-12(11(8-10)18(19)20)23-13-15-14-9-16(13)3/h6-9H,4-5H2,1-3H3
InChIKeyYEKKAOQHDMULJF-UHFFFAOYSA-N
XLogP1.90
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
CID 24631960
N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
CID 24567116
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide (CID 4781037) is N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide?
The InChIKey is YEKKAOQHDMULJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S2/c1-4-17(5-2)24(21,22)10-6-7-12(11(8-10)18(19)20)23-13-15-14-9-16(13)3/h6-9H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide has a molecular weight of 371.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4781037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).