(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H20N4O2S — CID 97368988

IUPAC(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCn1nnc2c1[C@@H](COC)CN(C(=O)/C=C/c1cccs1)C2
InChIInChI=1S/C16H20N4O2S/c1-3-20-16-12(11-22-2)9-19(10-14(16)17-18-20)15(21)7-6-13-5-4-8-23-13/h4-8,12H,3,9-11H2,1-2H3/b7-6+/t12-/m1/s1
InChIKeyBNQUETPUVQLBCH-NNNHXZLVSA-N
MW332.43 g/mol
LogP2.15
Rot. Bonds5

About (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 97368988) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID97368988
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCn1nnc2c1[C@@H](COC)CN(C(=O)/C=C/c1cccs1)C2
InChIInChI=1S/C16H20N4O2S/c1-3-20-16-12(11-22-2)9-19(10-14(16)17-18-20)15(21)7-6-13-5-4-8-23-13/h4-8,12H,3,9-11H2,1-2H3/b7-6+/t12-/m1/s1
InChIKeyBNQUETPUVQLBCH-NNNHXZLVSA-N
XLogP2.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131689827
(E)-1-[(4R)-4-(ethoxymethyl)-1-ethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97368115
(E)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131648452
(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97486741
(E)-1-[(6R)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97474926
(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131651542
[1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 131653165
(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131649055
furan-2-yl-[(7R)-7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 97383259
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97477637
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 97368988) is (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one is CCn1nnc2c1[C@@H](COC)CN(C(=O)/C=C/c1cccs1)C2.
What is the InChIKey of (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BNQUETPUVQLBCH-NNNHXZLVSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-20-16-12(11-22-2)9-19(10-14(16)17-18-20)15(21)7-6-13-5-4-8-23-13/h4-8,12H,3,9-11H2,1-2H3/b7-6+/t12-/m1/s1.
What are the key properties of (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 332.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 97368988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).