4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C16H14ClF3N6OS2 — CID 167755249

IUPAC4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)CNc1nnc(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)s1
InChIInChI=1S/C16H14ClF3N6OS2/c1-8(2)5-22-14-24-25-15(29-14)28-10-7-23-26(13(27)12(10)17)11-4-3-9(6-21-11)16(18,19)20/h3-4,6-8H,5H2,1-2H3,(H,22,24)
InChIKeySULWDYQJPWEXAD-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.37
Rot. Bonds6

About 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 167755249) has the molecular formula C16H14ClF3N6OS2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID167755249
Molecular FormulaC16H14ClF3N6OS2
Molecular Weight462.91 g/mol
Exact Mass462.03
IUPAC Name4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)CNc1nnc(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)s1
InChIInChI=1S/C16H14ClF3N6OS2/c1-8(2)5-22-14-24-25-15(29-14)28-10-7-23-26(13(27)12(10)17)11-4-3-9(6-21-11)16(18,19)20/h3-4,6-8H,5H2,1-2H3,(H,22,24)
InChIKeySULWDYQJPWEXAD-UHFFFAOYSA-N
XLogP4.37
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 167755249) is 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CC(C)CNc1nnc(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)s1.
What is the InChIKey of 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is SULWDYQJPWEXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6OS2/c1-8(2)5-22-14-24-25-15(29-14)28-10-7-23-26(13(27)12(10)17)11-4-3-9(6-21-11)16(18,19)20/h3-4,6-8H,5H2,1-2H3,(H,22,24).
What are the key properties of 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 462.91 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 167755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).