2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione

C17H11Cl2N9O3 — CID 156676770

IUPAC2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c4nnnn4n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H11Cl2N9O3/c1-7(2)9-6-12(23-28-15(9)22-25-26-28)31-13-10(18)4-8(5-11(13)19)27-17(30)21-16(29)14(20-3)24-27/h4-7H,1-2H3,(H,21,29,30)
InChIKeyAGHDXXBTAGNMJV-UHFFFAOYSA-N
MW460.24 g/mol
LogP2.53
Rot. Bonds4

About 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione (PubChem CID 156676770) has the molecular formula C17H11Cl2N9O3 and a molecular weight of 460.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione
PubChem CID156676770
Molecular FormulaC17H11Cl2N9O3
Molecular Weight460.24 g/mol
Exact Mass459.04
IUPAC Name2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c4nnnn4n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H11Cl2N9O3/c1-7(2)9-6-12(23-28-15(9)22-25-26-28)31-13-10(18)4-8(5-11(13)19)27-17(30)21-16(29)14(20-3)24-27/h4-7H,1-2H3,(H,21,29,30)
InChIKeyAGHDXXBTAGNMJV-UHFFFAOYSA-N
XLogP2.53
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione (CID 156676770) is 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione is [C-]#[N+]c1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c4nnnn4n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The InChIKey is AGHDXXBTAGNMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N9O3/c1-7(2)9-6-12(23-28-15(9)22-25-26-28)31-13-10(18)4-8(5-11(13)19)27-17(30)21-16(29)14(20-3)24-27/h4-7H,1-2H3,(H,21,29,30).
What are the key properties of 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione has a molecular weight of 460.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(8-propan-2-yltetrazolo[1,5-b]pyridazin-6-yl)oxyphenyl]-6-isocyano-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 156676770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).