2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine

C22H30N6 — CID 145471207

IUPAC2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine
SMILESC=CCNCC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C(C)C
InChIInChI=1S/C22H30N6/c1-6-12-23-14-22(4,5)15-24-20-18(16(2)3)13-19-25-26-21(28(19)27-20)17-10-8-7-9-11-17/h6-11,13,16,23H,1,12,14-15H2,2-5H3,(H,24,27)
InChIKeyCMEHVHHTFUGYRA-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.13
Rot. Bonds9

About 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine

2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine (PubChem CID 145471207) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine
PubChem CID145471207
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine
SMILESC=CCNCC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C(C)C
InChIInChI=1S/C22H30N6/c1-6-12-23-14-22(4,5)15-24-20-18(16(2)3)13-19-25-26-21(28(19)27-20)17-10-8-7-9-11-17/h6-11,13,16,23H,1,12,14-15H2,2-5H3,(H,24,27)
InChIKeyCMEHVHHTFUGYRA-UHFFFAOYSA-N
XLogP4.13
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine?
The IUPAC name of 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine (CID 145471207) is 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine.
What is the SMILES notation for 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine?
The canonical SMILES for 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine is C=CCNCC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C(C)C.
What is the InChIKey of 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine?
The InChIKey is CMEHVHHTFUGYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-6-12-23-14-22(4,5)15-24-20-18(16(2)3)13-19-25-26-21(28(19)27-20)17-10-8-7-9-11-17/h6-11,13,16,23H,1,12,14-15H2,2-5H3,(H,24,27).
What are the key properties of 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine?
2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine has a molecular weight of 378.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-phenyl-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-prop-2-enylpropane-1,3-diamine is sourced from PubChem (CID 145471207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).