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

C12H10F3N5S — CID 34014394

IUPACN-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccsc1CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H10F3N5S/c1-7-4-5-21-8(7)6-16-9-2-3-10-17-18-11(12(13,14)15)20(10)19-9/h2-5H,6H2,1H3,(H,16,19)
InChIKeyPQNOOEWETHQYCF-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.13
Rot. Bonds3

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

N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 34014394) has the molecular formula C12H10F3N5S and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID34014394
Molecular FormulaC12H10F3N5S
Molecular Weight313.31 g/mol
Exact Mass313.06
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccsc1CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H10F3N5S/c1-7-4-5-21-8(7)6-16-9-2-3-10-17-18-11(12(13,14)15)20(10)19-9/h2-5H,6H2,1H3,(H,16,19)
InChIKeyPQNOOEWETHQYCF-UHFFFAOYSA-N
XLogP3.13
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 34014394) is N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1ccsc1CNc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PQNOOEWETHQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5S/c1-7-4-5-21-8(7)6-16-9-2-3-10-17-18-11(12(13,14)15)20(10)19-9/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 313.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 34014394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).