1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone

C15H17N3OS — CID 107078752

IUPAC1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C15H17N3OS/c1-11(19)12-5-7-13(8-6-12)20-10-15-17-16-14-4-2-3-9-18(14)15/h5-8H,2-4,9-10H2,1H3
InChIKeySNSNEUUBKMEYOK-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.11
Rot. Bonds4

About 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone

1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone (PubChem CID 107078752) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone
PubChem CID107078752
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C15H17N3OS/c1-11(19)12-5-7-13(8-6-12)20-10-15-17-16-14-4-2-3-9-18(14)15/h5-8H,2-4,9-10H2,1H3
InChIKeySNSNEUUBKMEYOK-UHFFFAOYSA-N
XLogP3.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone with MolForge

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Related Compounds

N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 107078766
2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
CID 107076507
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078029
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107077985
3-[(2-methoxyphenyl)sulfanylmethyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 154781737
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078031
4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078044
(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876639
1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]ethanone
CID 107077895
3,4-dipropoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 51266321
[4-propan-2-yl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 107078006
1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone (CID 107078752) is 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(SCc2nnc3n2CCCC3)cc1.
What is the InChIKey of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone?
The InChIKey is SNSNEUUBKMEYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11(19)12-5-7-13(8-6-12)20-10-15-17-16-14-4-2-3-9-18(14)15/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone?
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone has a molecular weight of 287.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 107078752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).