2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C13H14Cl2N4O3S2 — CID 7878455

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc2c(Cl)cc(Cl)cn12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14Cl2N4O3S2/c1-18(9-2-3-24(21,22)7-9)11(20)6-23-13-17-16-12-10(15)4-8(14)5-19(12)13/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyMZSPQJTVFKMIOY-VIFPVBQESA-N
MW409.32 g/mol
LogP1.77
Rot. Bonds4

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

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 7878455) has the molecular formula C13H14Cl2N4O3S2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID7878455
Molecular FormulaC13H14Cl2N4O3S2
Molecular Weight409.32 g/mol
Exact Mass407.99
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc2c(Cl)cc(Cl)cn12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14Cl2N4O3S2/c1-18(9-2-3-24(21,22)7-9)11(20)6-23-13-17-16-12-10(15)4-8(14)5-19(12)13/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyMZSPQJTVFKMIOY-VIFPVBQESA-N
XLogP1.77
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27963501
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41046525
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2468977
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 6600077
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7878273
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7556449
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183664
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877113
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649037
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2483592
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 7878455) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CSc1nnc2c(Cl)cc(Cl)cn12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is MZSPQJTVFKMIOY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14Cl2N4O3S2/c1-18(9-2-3-24(21,22)7-9)11(20)6-23-13-17-16-12-10(15)4-8(14)5-19(12)13/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 409.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 7878455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).