N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

C14H14F3N7S2 — CID 17466846

IUPACN-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnc(NC4CCCCC4)s3)nn12
InChIInChI=1S/C14H14F3N7S2/c15-14(16,17)11-20-19-9-6-7-10(23-24(9)11)25-13-22-21-12(26-13)18-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,18,21)
InChIKeyHAMFBHJEMPQUKO-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.89
Rot. Bonds4

About N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17466846) has the molecular formula C14H14F3N7S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID17466846
Molecular FormulaC14H14F3N7S2
Molecular Weight401.44 g/mol
Exact Mass401.07
IUPAC NameN-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnc(NC4CCCCC4)s3)nn12
InChIInChI=1S/C14H14F3N7S2/c15-14(16,17)11-20-19-9-6-7-10(23-24(9)11)25-13-22-21-12(26-13)18-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,18,21)
InChIKeyHAMFBHJEMPQUKO-UHFFFAOYSA-N
XLogP3.89
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 17466846) is N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc2ccc(Sc3nnc(NC4CCCCC4)s3)nn12.
What is the InChIKey of N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HAMFBHJEMPQUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7S2/c15-14(16,17)11-20-19-9-6-7-10(23-24(9)11)25-13-22-21-12(26-13)18-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,18,21).
What are the key properties of N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 401.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17466846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).