2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C19H19Cl2N5OS — CID 55422790

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19Cl2N5OS/c1-13(28-19-23-22-17-16(21)11-14(20)12-26(17)19)18(27)25-9-7-24(8-10-25)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3
InChIKeyZJKNPVXXHBNVHG-UHFFFAOYSA-N
MW436.37 g/mol
LogP3.87
Rot. Bonds4

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 55422790) has the molecular formula C19H19Cl2N5OS and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID55422790
Molecular FormulaC19H19Cl2N5OS
Molecular Weight436.37 g/mol
Exact Mass435.07
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19Cl2N5OS/c1-13(28-19-23-22-17-16(21)11-14(20)12-26(17)19)18(27)25-9-7-24(8-10-25)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3
InChIKeyZJKNPVXXHBNVHG-UHFFFAOYSA-N
XLogP3.87
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7878498
(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-phenylpropanamide
CID 7878435
1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one
CID 42977553
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 31131405
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46630044
(2R)-N-tert-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 8997100
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819703
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 24647637
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 41118113
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51235450

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 55422790) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is CC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is ZJKNPVXXHBNVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5OS/c1-13(28-19-23-22-17-16(21)11-14(20)12-26(17)19)18(27)25-9-7-24(8-10-25)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 436.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 55422790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).