5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C13H9ClF3N7OS — CID 24564638

IUPAC5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCc1nnc(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)n1N
InChIInChI=1S/C13H9ClF3N7OS/c1-6-21-22-12(23(6)18)26-8-5-20-24(11(25)10(8)14)9-3-2-7(4-19-9)13(15,16)17/h2-5H,18H2,1H3
InChIKeyIWSCERGJXXZAMO-UHFFFAOYSA-N
MW403.78 g/mol
LogP2.06
Rot. Bonds3

About 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 24564638) has the molecular formula C13H9ClF3N7OS and a molecular weight of 403.78 g/mol. Its IUPAC name is 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID24564638
Molecular FormulaC13H9ClF3N7OS
Molecular Weight403.78 g/mol
Exact Mass403.02
IUPAC Name5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCc1nnc(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)n1N
InChIInChI=1S/C13H9ClF3N7OS/c1-6-21-22-12(23(6)18)26-8-5-20-24(11(25)10(8)14)9-3-2-7(4-19-9)13(15,16)17/h2-5H,18H2,1H3
InChIKeyIWSCERGJXXZAMO-UHFFFAOYSA-N
XLogP2.06
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 24564638) is 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is Cc1nnc(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)n1N.
What is the InChIKey of 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is IWSCERGJXXZAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N7OS/c1-6-21-22-12(23(6)18)26-8-5-20-24(11(25)10(8)14)9-3-2-7(4-19-9)13(15,16)17/h2-5H,18H2,1H3.
What are the key properties of 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 403.78 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 24564638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).