N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine

C16H20N6S — CID 126920962

IUPACN-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine
SMILESCc1ccsc1CNCC1CN(c2ccc3nnc(C)n3n2)C1
InChIInChI=1S/C16H20N6S/c1-11-5-6-23-14(11)8-17-7-13-9-21(10-13)16-4-3-15-19-18-12(2)22(15)20-16/h3-6,13,17H,7-10H2,1-2H3
InChIKeySTOIDCUMXAIRGQ-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.03
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine

N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine (PubChem CID 126920962) has the molecular formula C16H20N6S and a molecular weight of 328.45 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine
PubChem CID126920962
Molecular FormulaC16H20N6S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine
SMILESCc1ccsc1CNCC1CN(c2ccc3nnc(C)n3n2)C1
InChIInChI=1S/C16H20N6S/c1-11-5-6-23-14(11)8-17-7-13-9-21(10-13)16-4-3-15-19-18-12(2)22(15)20-16/h3-6,13,17H,7-10H2,1-2H3
InChIKeySTOIDCUMXAIRGQ-UHFFFAOYSA-N
XLogP2.03
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 126920807
5,6-dimethyl-N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 126921065
1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 126921649
N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide
CID 126920856
1-(cyclopropylmethyl)-3-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrazin-2-one
CID 126921076
1-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(thiadiazol-4-ylmethyl)methanamine
CID 126922056
1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 126922614
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
2-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221563
1-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 126922061
1-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]cyclohexan-1-ol
CID 126922638
6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 97075061

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine (CID 126920962) is N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine is Cc1ccsc1CNCC1CN(c2ccc3nnc(C)n3n2)C1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine?
The InChIKey is STOIDCUMXAIRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-11-5-6-23-14(11)8-17-7-13-9-21(10-13)16-4-3-15-19-18-12(2)22(15)20-16/h3-6,13,17H,7-10H2,1-2H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine?
N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine has a molecular weight of 328.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine is sourced from PubChem (CID 126920962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).