N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H13F2N5S — CID 97235042

IUPACN-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESC[C@H](Nc1ccc2nnc(C(F)F)n2n1)c1csc2ccccc12
InChIInChI=1S/C16H13F2N5S/c1-9(11-8-24-12-5-3-2-4-10(11)12)19-13-6-7-14-20-21-16(15(17)18)23(14)22-13/h2-9,15H,1H3,(H,19,22)/t9-/m0/s1
InChIKeyUBUJHHNLSOYYNT-VIFPVBQESA-N
MW345.38 g/mol
LogP4.45
Rot. Bonds4

About N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 97235042) has the molecular formula C16H13F2N5S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID97235042
Molecular FormulaC16H13F2N5S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC NameN-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESC[C@H](Nc1ccc2nnc(C(F)F)n2n1)c1csc2ccccc12
InChIInChI=1S/C16H13F2N5S/c1-9(11-8-24-12-5-3-2-4-10(11)12)19-13-6-7-14-20-21-16(15(17)18)23(14)22-13/h2-9,15H,1H3,(H,19,22)/t9-/m0/s1
InChIKeyUBUJHHNLSOYYNT-VIFPVBQESA-N
XLogP4.45
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 97235042) is N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is C[C@H](Nc1ccc2nnc(C(F)F)n2n1)c1csc2ccccc12.
What is the InChIKey of N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UBUJHHNLSOYYNT-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F2N5S/c1-9(11-8-24-12-5-3-2-4-10(11)12)19-13-6-7-14-20-21-16(15(17)18)23(14)22-13/h2-9,15H,1H3,(H,19,22)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 345.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzothiophen-3-yl)ethyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 97235042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).