3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H12N4O2S — CID 137025330

IUPAC3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(Cc1n[nH]c(=O)[nH]1)N1CCc2sccc2C1
InChIInChI=1S/C11H12N4O2S/c16-10(5-9-12-11(17)14-13-9)15-3-1-8-7(6-15)2-4-18-8/h2,4H,1,3,5-6H2,(H2,12,13,14,17)
InChIKeyDLZONSGCNRNEHF-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.29
Rot. Bonds2

About 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137025330) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137025330
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(Cc1n[nH]c(=O)[nH]1)N1CCc2sccc2C1
InChIInChI=1S/C11H12N4O2S/c16-10(5-9-12-11(17)14-13-9)15-3-1-8-7(6-15)2-4-18-8/h2,4H,1,3,5-6H2,(H2,12,13,14,17)
InChIKeyDLZONSGCNRNEHF-UHFFFAOYSA-N
XLogP0.29
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990761
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
2-(4-aminophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 119700080
2-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 62797097
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-piperazin-1-ylethanone
CID 16770326
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one
CID 41304106
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(2H-triazol-4-yl)methanone
CID 47338107
3-(1H-benzimidazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 17492856
2-(3-bromo-5-hydroxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 166370524
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17459105
2-(1-aminocyclobutyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 79851562

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137025330) is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(Cc1n[nH]c(=O)[nH]1)N1CCc2sccc2C1.
What is the InChIKey of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is DLZONSGCNRNEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-10(5-9-12-11(17)14-13-9)15-3-1-8-7(6-15)2-4-18-8/h2,4H,1,3,5-6H2,(H2,12,13,14,17).
What are the key properties of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 264.31 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137025330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).