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

C19H12ClF3N6OS — CID 24623564

IUPAC4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCn1c(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)nnc1-c1ccccc1
InChIInChI=1S/C19H12ClF3N6OS/c1-28-16(11-5-3-2-4-6-11)26-27-18(28)31-13-10-25-29(17(30)15(13)20)14-8-7-12(9-24-14)19(21,22)23/h2-10H,1H3
InChIKeyNKBDXTTZKOEQOZ-UHFFFAOYSA-N
MW464.86 g/mol
LogP4.25
Rot. Bonds4

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

4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 24623564) has the molecular formula C19H12ClF3N6OS and a molecular weight of 464.86 g/mol. Its IUPAC name is 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID24623564
Molecular FormulaC19H12ClF3N6OS
Molecular Weight464.86 g/mol
Exact Mass464.04
IUPAC Name4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCn1c(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)nnc1-c1ccccc1
InChIInChI=1S/C19H12ClF3N6OS/c1-28-16(11-5-3-2-4-6-11)26-27-18(28)31-13-10-25-29(17(30)15(13)20)14-8-7-12(9-24-14)19(21,22)23/h2-10H,1H3
InChIKeyNKBDXTTZKOEQOZ-UHFFFAOYSA-N
XLogP4.25
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 24623564) is 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is Cn1c(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)nnc1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is NKBDXTTZKOEQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6OS/c1-28-16(11-5-3-2-4-6-11)26-27-18(28)31-13-10-25-29(17(30)15(13)20)14-8-7-12(9-24-14)19(21,22)23/h2-10H,1H3.
What are the key properties of 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 464.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 24623564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).