cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile

C18H13Cl2N7O4 — CID 155268327

IUPACcis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile
SMILESN#C[C@H]1CC[C@@H]1c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H13Cl2N7O4/c19-11-3-8(27-18(30)23-17(29)15(22)26-27)4-12(20)14(11)31-13-5-10(16(28)25-24-13)9-2-1-7(9)6-21/h3-5,7,9H,1-2H2,(H2,22,26)(H,25,28)(H,23,29,30)/t7-,9+/m1/s1
InChIKeyBXCDTZQYGLGXJJ-APPZFPTMSA-N
MW462.25 g/mol
LogP1.70
Rot. Bonds4

About cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile

cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile (PubChem CID 155268327) has the molecular formula C18H13Cl2N7O4 and a molecular weight of 462.25 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile
PubChem CID155268327
Molecular FormulaC18H13Cl2N7O4
Molecular Weight462.25 g/mol
Exact Mass461.04
IUPAC Namecis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile
SMILESN#C[C@H]1CC[C@@H]1c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H13Cl2N7O4/c19-11-3-8(27-18(30)23-17(29)15(22)26-27)4-12(20)14(11)31-13-5-10(16(28)25-24-13)9-2-1-7(9)6-21/h3-5,7,9H,1-2H2,(H2,22,26)(H,25,28)(H,23,29,30)/t7-,9+/m1/s1
InChIKeyBXCDTZQYGLGXJJ-APPZFPTMSA-N
XLogP1.70
TPSA172.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.25
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 155268244
2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847864
2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 175042167
6-amino-2-[3,5-dichloro-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293556
6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268472
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
6-amino-2-[3,5-dichloro-4-(1-oxospiro[5,6-dihydro-2H-cyclopenta[d]pyridazine-7,1'-cyclopentane]-4-yl)oxyphenyl]-1,2,4-triazine-3,5-dione
CID 163293567
2-[3,5-dichloro-4-[(5-morpholin-4-yl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155296057
6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293549
2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 159398483
2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 158719464
6-amino-2-[3,5-dichloro-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 164765797

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile (CID 155268327) is cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile is N#C[C@H]1CC[C@@H]1c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile?
The InChIKey is BXCDTZQYGLGXJJ-APPZFPTMSA-N. The full InChI is InChI=1S/C18H13Cl2N7O4/c19-11-3-8(27-18(30)23-17(29)15(22)26-27)4-12(20)14(11)31-13-5-10(16(28)25-24-13)9-2-1-7(9)6-21/h3-5,7,9H,1-2H2,(H2,22,26)(H,25,28)(H,23,29,30)/t7-,9+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile?
cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile has a molecular weight of 462.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[3-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-6-oxo-1H-pyridazin-5-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155268327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).