2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

C12H13Cl3N4OS — CID 23474192

IUPAC2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESCSCCC(NC(=O)C(Cl)(Cl)Cl)c1nnc2ccccn12
InChIInChI=1S/C12H13Cl3N4OS/c1-21-7-5-8(16-11(20)12(13,14)15)10-18-17-9-4-2-3-6-19(9)10/h2-4,6,8H,5,7H2,1H3,(H,16,20)
InChIKeyBHSPKTBFCVYTTJ-UHFFFAOYSA-N
MW367.69 g/mol
LogP3.01
Rot. Bonds5

About 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (PubChem CID 23474192) has the molecular formula C12H13Cl3N4OS and a molecular weight of 367.69 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
PubChem CID23474192
Molecular FormulaC12H13Cl3N4OS
Molecular Weight367.69 g/mol
Exact Mass365.99
IUPAC Name2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESCSCCC(NC(=O)C(Cl)(Cl)Cl)c1nnc2ccccn12
InChIInChI=1S/C12H13Cl3N4OS/c1-21-7-5-8(16-11(20)12(13,14)15)10-18-17-9-4-2-3-6-19(9)10/h2-4,6,8H,5,7H2,1H3,(H,16,20)
InChIKeyBHSPKTBFCVYTTJ-UHFFFAOYSA-N
XLogP3.01
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.69
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767
2-(4-aminophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;dihydrochloride
CID 119837153
4-chloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-2-carboxamide
CID 86912959
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476181
1-(3-methylphenyl)-3-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476180

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (CID 23474192) is 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is CSCCC(NC(=O)C(Cl)(Cl)Cl)c1nnc2ccccn12.
What is the InChIKey of 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The InChIKey is BHSPKTBFCVYTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N4OS/c1-21-7-5-8(16-11(20)12(13,14)15)10-18-17-9-4-2-3-6-19(9)10/h2-4,6,8H,5,7H2,1H3,(H,16,20).
What are the key properties of 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide has a molecular weight of 367.69 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is sourced from PubChem (CID 23474192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).