N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide

C19H27N5O5S2 — CID 25495951

IUPACN'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NNC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H27N5O5S2/c1-11-8-13(19(3,4)5)9-12(2)15(11)31(28,29)22-20-14(25)10-30-16-17(26)23(6)18(27)24(7)21-16/h8-9,22H,10H2,1-7H3,(H,20,25)
InChIKeyLMCAQLANHJIQHF-UHFFFAOYSA-N
MW469.59 g/mol
LogP0.50
Rot. Bonds6

About N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide

N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide (PubChem CID 25495951) has the molecular formula C19H27N5O5S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide.

Molecular Properties

Compound NameN'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide
PubChem CID25495951
Molecular FormulaC19H27N5O5S2
Molecular Weight469.59 g/mol
Exact Mass469.15
IUPAC NameN'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NNC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H27N5O5S2/c1-11-8-13(19(3,4)5)9-12(2)15(11)31(28,29)22-20-14(25)10-30-16-17(26)23(6)18(27)24(7)21-16/h8-9,22H,10H2,1-7H3,(H,20,25)
InChIKeyLMCAQLANHJIQHF-UHFFFAOYSA-N
XLogP0.50
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide?
The IUPAC name of N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide (CID 25495951) is N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide.
What is the SMILES notation for N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide?
The canonical SMILES for N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NNC(=O)CSc1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide?
The InChIKey is LMCAQLANHJIQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S2/c1-11-8-13(19(3,4)5)9-12(2)15(11)31(28,29)22-20-14(25)10-30-16-17(26)23(6)18(27)24(7)21-16/h8-9,22H,10H2,1-7H3,(H,20,25).
What are the key properties of N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide?
N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide has a molecular weight of 469.59 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 25495951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).