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

C17H14ClF3N6O2S2 — CID 24508260

IUPAC4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Sc2nnc(NCC3CCCO3)s2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H14ClF3N6O2S2/c18-13-11(30-16-26-25-15(31-16)23-7-10-2-1-5-29-10)8-24-27(14(13)28)12-4-3-9(6-22-12)17(19,20)21/h3-4,6,8,10H,1-2,5,7H2,(H,23,25)
InChIKeyICSZJQKFKIETKD-UHFFFAOYSA-N
MW490.92 g/mol
LogP3.89
Rot. Bonds6

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

4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 24508260) has the molecular formula C17H14ClF3N6O2S2 and a molecular weight of 490.92 g/mol. Its IUPAC name is 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID24508260
Molecular FormulaC17H14ClF3N6O2S2
Molecular Weight490.92 g/mol
Exact Mass490.03
IUPAC Name4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Sc2nnc(NCC3CCCO3)s2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H14ClF3N6O2S2/c18-13-11(30-16-26-25-15(31-16)23-7-10-2-1-5-29-10)8-24-27(14(13)28)12-4-3-9(6-22-12)17(19,20)21/h3-4,6,8,10H,1-2,5,7H2,(H,23,25)
InChIKeyICSZJQKFKIETKD-UHFFFAOYSA-N
XLogP3.89
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 24508260) is 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-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-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(Sc2nnc(NCC3CCCO3)s2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is ICSZJQKFKIETKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O2S2/c18-13-11(30-16-26-25-15(31-16)23-7-10-2-1-5-29-10)8-24-27(14(13)28)12-4-3-9(6-22-12)17(19,20)21/h3-4,6,8,10H,1-2,5,7H2,(H,23,25).
What are the key properties of 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 490.92 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 24508260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).