[4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid

C22H24Cl2N6O6 — CID 175207599

IUPAC[4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid
SMILESCc1c(-n2nc(NC(=O)O)c(=O)n(C(C)(C)C)c2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl
InChIInChI=1S/C22H24Cl2N6O6/c1-9(2)11-7-14(26-27-18(11)31)36-16-12(23)8-13(10(3)15(16)24)30-21(35)29(22(4,5)6)19(32)17(28-30)25-20(33)34/h7-9H,1-6H3,(H,25,28)(H,27,31)(H,33,34)
InChIKeyNTRSGWDATFZDRH-UHFFFAOYSA-N
MW539.38 g/mol
LogP3.85
Rot. Bonds5

About [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid

[4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid (PubChem CID 175207599) has the molecular formula C22H24Cl2N6O6 and a molecular weight of 539.38 g/mol. Its IUPAC name is [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid
PubChem CID175207599
Molecular FormulaC22H24Cl2N6O6
Molecular Weight539.38 g/mol
Exact Mass538.11
IUPAC Name[4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid
SMILESCc1c(-n2nc(NC(=O)O)c(=O)n(C(C)(C)C)c2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl
InChIInChI=1S/C22H24Cl2N6O6/c1-9(2)11-7-14(26-27-18(11)31)36-16-12(23)8-13(10(3)15(16)24)30-21(35)29(22(4,5)6)19(32)17(28-30)25-20(33)34/h7-9H,1-6H3,(H,25,28)(H,27,31)(H,33,34)
InChIKeyNTRSGWDATFZDRH-UHFFFAOYSA-N
XLogP3.85
TPSA161.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
The IUPAC name of [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid (CID 175207599) is [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid.
What is the SMILES notation for [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
The canonical SMILES for [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid is Cc1c(-n2nc(NC(=O)O)c(=O)n(C(C)(C)C)c2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl.
What is the InChIKey of [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
The InChIKey is NTRSGWDATFZDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O6/c1-9(2)11-7-14(26-27-18(11)31)36-16-12(23)8-13(10(3)15(16)24)30-21(35)29(22(4,5)6)19(32)17(28-30)25-20(33)34/h7-9H,1-6H3,(H,25,28)(H,27,31)(H,33,34).
What are the key properties of [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
[4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid has a molecular weight of 539.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid is sourced from PubChem (CID 175207599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).