N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide

C16H21N9O2 — CID 21455990

IUPACN'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide
SMILESCCCN(/C=N/c1ccc2nnc(-c3ncc([N+](=O)[O-])n3C)n2n1)CCC
InChIInChI=1S/C16H21N9O2/c1-4-8-23(9-5-2)11-18-12-6-7-13-19-20-16(24(13)21-12)15-17-10-14(22(15)3)25(26)27/h6-7,10-11H,4-5,8-9H2,1-3H3/b18-11+
InChIKeySGODSNCUAWANCG-WOJGMQOQSA-N
MW371.41 g/mol
LogP2.21
Rot. Bonds8

About N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide

N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide (PubChem CID 21455990) has the molecular formula C16H21N9O2 and a molecular weight of 371.41 g/mol. Its IUPAC name is N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide.

Molecular Properties

Compound NameN'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide
PubChem CID21455990
Molecular FormulaC16H21N9O2
Molecular Weight371.41 g/mol
Exact Mass371.18
IUPAC NameN'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide
SMILESCCCN(/C=N/c1ccc2nnc(-c3ncc([N+](=O)[O-])n3C)n2n1)CCC
InChIInChI=1S/C16H21N9O2/c1-4-8-23(9-5-2)11-18-12-6-7-13-19-20-16(24(13)21-12)15-17-10-14(22(15)3)25(26)27/h6-7,10-11H,4-5,8-9H2,1-3H3/b18-11+
InChIKeySGODSNCUAWANCG-WOJGMQOQSA-N
XLogP2.21
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide?
The IUPAC name of N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide (CID 21455990) is N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide.
What is the SMILES notation for N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide?
The canonical SMILES for N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide is CCCN(/C=N/c1ccc2nnc(-c3ncc([N+](=O)[O-])n3C)n2n1)CCC.
What is the InChIKey of N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide?
The InChIKey is SGODSNCUAWANCG-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H21N9O2/c1-4-8-23(9-5-2)11-18-12-6-7-13-19-20-16(24(13)21-12)15-17-10-14(22(15)3)25(26)27/h6-7,10-11H,4-5,8-9H2,1-3H3/b18-11+.
What are the key properties of N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide?
N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide has a molecular weight of 371.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dipropylmethanimidamide is sourced from PubChem (CID 21455990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).