3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide

C21H33N5O4S — CID 143306986

IUPAC3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide
SMILESCCCCN1N=C(c2cc(S(=O)(=O)N(CC)CC)ccc2OCC)NC(=O)/C1=C(\C)N
InChIInChI=1S/C21H33N5O4S/c1-6-10-13-26-19(15(5)22)21(27)23-20(24-26)17-14-16(11-12-18(17)30-9-4)31(28,29)25(7-2)8-3/h11-12,14H,6-10,13,22H2,1-5H3,(H,23,24,27)/b19-15-
InChIKeyZJTXZANUWAJKPS-CYVLTUHYSA-N
MW451.59 g/mol
LogP2.20
Rot. Bonds10

About 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide

3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide (PubChem CID 143306986) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide
PubChem CID143306986
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC Name3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide
SMILESCCCCN1N=C(c2cc(S(=O)(=O)N(CC)CC)ccc2OCC)NC(=O)/C1=C(\C)N
InChIInChI=1S/C21H33N5O4S/c1-6-10-13-26-19(15(5)22)21(27)23-20(24-26)17-14-16(11-12-18(17)30-9-4)31(28,29)25(7-2)8-3/h11-12,14H,6-10,13,22H2,1-5H3,(H,23,24,27)/b19-15-
InChIKeyZJTXZANUWAJKPS-CYVLTUHYSA-N
XLogP2.20
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one
CID 142183995
N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide
CID 142847603
4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 142072829
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1,3-dioxoisoindole-5-sulfonamide
CID 56561819
N,N-dibutyl-2-oxo-3-propan-2-ylidene-1H-indole-5-sulfonamide
CID 46281844
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 6461900
2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
CID 135798066
3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
CID 135788436
4-amino-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]butanamide;hydrochloride
CID 119268072
4-ethoxy-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 59868488
N-[3-(dimethylamino)propyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 135708051
3-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
CID 59868518

Frequently Asked Questions

What is the IUPAC name of 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide (CID 143306986) is 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide is CCCCN1N=C(c2cc(S(=O)(=O)N(CC)CC)ccc2OCC)NC(=O)/C1=C(\C)N.
What is the InChIKey of 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide?
The InChIKey is ZJTXZANUWAJKPS-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-6-10-13-26-19(15(5)22)21(27)23-20(24-26)17-14-16(11-12-18(17)30-9-4)31(28,29)25(7-2)8-3/h11-12,14H,6-10,13,22H2,1-5H3,(H,23,24,27)/b19-15-.
What are the key properties of 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide?
3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 143306986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).