2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C14H16Cl2N4OS — CID 2125154

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C14H16Cl2N4OS/c1-9-4-2-3-5-19(9)12(21)8-22-14-18-17-13-11(16)6-10(15)7-20(13)14/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyUJXQYUOVIMBPEP-VIFPVBQESA-N
MW359.28 g/mol
LogP3.53
Rot. Bonds3

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 2125154) has the molecular formula C14H16Cl2N4OS and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID2125154
Molecular FormulaC14H16Cl2N4OS
Molecular Weight359.28 g/mol
Exact Mass358.04
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C14H16Cl2N4OS/c1-9-4-2-3-5-19(9)12(21)8-22-14-18-17-13-11(16)6-10(15)7-20(13)14/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyUJXQYUOVIMBPEP-VIFPVBQESA-N
XLogP3.53
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 3189385
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 8893863
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1173180
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16505696
1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone
CID 3845533
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 30471534
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27963414
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
N-carbamoyl-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 47135677
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9141722
1-[(2R)-2-methylpiperidin-1-yl]-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone
CID 1173097
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 51482479

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-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 2125154) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)CSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is UJXQYUOVIMBPEP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Cl2N4OS/c1-9-4-2-3-5-19(9)12(21)8-22-14-18-17-13-11(16)6-10(15)7-20(13)14/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 359.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2125154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).