N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine

C18H28N6S — CID 126922606

IUPACN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNC4CCSCC4)C3)nn12
InChIInChI=1S/C18H28N6S/c1-18(2,3)17-21-20-15-4-5-16(22-24(15)17)23-11-13(12-23)10-19-14-6-8-25-9-7-14/h4-5,13-14,19H,6-12H2,1-3H3
InChIKeyNNORLQFJWXRIDE-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.34
Rot. Bonds4

About N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine

N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine (PubChem CID 126922606) has the molecular formula C18H28N6S and a molecular weight of 360.53 g/mol. Its IUPAC name is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine
PubChem CID126922606
Molecular FormulaC18H28N6S
Molecular Weight360.53 g/mol
Exact Mass360.21
IUPAC NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNC4CCSCC4)C3)nn12
InChIInChI=1S/C18H28N6S/c1-18(2,3)17-21-20-15-4-5-16(22-24(15)17)23-11-13(12-23)10-19-14-6-8-25-9-7-14/h4-5,13-14,19H,6-12H2,1-3H3
InChIKeyNNORLQFJWXRIDE-UHFFFAOYSA-N
XLogP2.34
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine?
The IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine (CID 126922606) is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine is CC(C)(C)c1nnc2ccc(N3CC(CNC4CCSCC4)C3)nn12.
What is the InChIKey of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine?
The InChIKey is NNORLQFJWXRIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S/c1-18(2,3)17-21-20-15-4-5-16(22-24(15)17)23-11-13(12-23)10-19-14-6-8-25-9-7-14/h4-5,13-14,19H,6-12H2,1-3H3.
What are the key properties of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine?
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine has a molecular weight of 360.53 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine is sourced from PubChem (CID 126922606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).