N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H16ClN5 — CID 39337173

IUPACN-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)c1nnc2ccc(NCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C15H16ClN5/c1-10(2)15-19-18-14-8-7-13(20-21(14)15)17-9-11-3-5-12(16)6-4-11/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyGRNYRNNVYBNMQF-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.51
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 39337173) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID39337173
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC NameN-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)c1nnc2ccc(NCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C15H16ClN5/c1-10(2)15-19-18-14-8-7-13(20-21(14)15)17-9-11-3-5-12(16)6-4-11/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyGRNYRNNVYBNMQF-UHFFFAOYSA-N
XLogP3.51
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 39337173) is N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)c1nnc2ccc(NCc3ccc(Cl)cc3)nn12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is GRNYRNNVYBNMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-10(2)15-19-18-14-8-7-13(20-21(14)15)17-9-11-3-5-12(16)6-4-11/h3-8,10H,9H2,1-2H3,(H,17,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 301.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 39337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).