methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate

C17H18N8O4 — CID 154666251

IUPACmethyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate
SMILESCOC(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(N)=O)nn1
InChIInChI=1S/C17H18N8O4/c1-25-8-19-16(24-25)9-5-4-6-10(14(9)28-2)20-11-7-12(21-17(27)29-3)22-23-13(11)15(18)26/h4-8H,1-3H3,(H2,18,26)(H2,20,21,22,27)
InChIKeyVUSVENNQZFVENM-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.30
Rot. Bonds6

About methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate

methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate (PubChem CID 154666251) has the molecular formula C17H18N8O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate
PubChem CID154666251
Molecular FormulaC17H18N8O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Namemethyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate
SMILESCOC(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(N)=O)nn1
InChIInChI=1S/C17H18N8O4/c1-25-8-19-16(24-25)9-5-4-6-10(14(9)28-2)20-11-7-12(21-17(27)29-3)22-23-13(11)15(18)26/h4-8H,1-3H3,(H2,18,26)(H2,20,21,22,27)
InChIKeyVUSVENNQZFVENM-UHFFFAOYSA-N
XLogP1.30
TPSA159.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate?
The IUPAC name of methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate (CID 154666251) is methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate.
What is the SMILES notation for methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate?
The canonical SMILES for methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate is COC(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(N)=O)nn1.
What is the InChIKey of methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate?
The InChIKey is VUSVENNQZFVENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O4/c1-25-8-19-16(24-25)9-5-4-6-10(14(9)28-2)20-11-7-12(21-17(27)29-3)22-23-13(11)15(18)26/h4-8H,1-3H3,(H2,18,26)(H2,20,21,22,27).
What are the key properties of methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate?
methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate has a molecular weight of 398.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-carbamoyl-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]carbamate is sourced from PubChem (CID 154666251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).