(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

C16H20N4O2S — CID 131648452

IUPAC(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
SMILESCCn1nnc2c1CCN(C(=O)/C=C/c1cccs1)C2COC
InChIInChI=1S/C16H20N4O2S/c1-3-20-13-8-9-19(14(11-22-2)16(13)17-18-20)15(21)7-6-12-5-4-10-23-12/h4-7,10,14H,3,8-9,11H2,1-2H3/b7-6+
InChIKeyAUYKMUSJLJPUMM-VOTSOKGWSA-N
MW332.43 g/mol
LogP2.15
Rot. Bonds5

About (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

(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 (PubChem CID 131648452) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131648452
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(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
SMILESCCn1nnc2c1CCN(C(=O)/C=C/c1cccs1)C2COC
InChIInChI=1S/C16H20N4O2S/c1-3-20-13-8-9-19(14(11-22-2)16(13)17-18-20)15(21)7-6-12-5-4-10-23-12/h4-7,10,14H,3,8-9,11H2,1-2H3/b7-6+
InChIKeyAUYKMUSJLJPUMM-VOTSOKGWSA-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-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 131658726
(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
(E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131645775
1-[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-methoxyethanone
CID 131649970
2-cyclopropyl-1-[(4R)-1-ethyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97468613
[(4R)-1-ethyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97468605
(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 98811704
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
(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-[(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-[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 155834758
[1-(cyclopropylmethyl)-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 118739257

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nnc2c1CCN(C(=O)/C=C/c1cccs1)C2COC.
What is the InChIKey of (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?
The InChIKey is AUYKMUSJLJPUMM-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-20-13-8-9-19(14(11-22-2)16(13)17-18-20)15(21)7-6-12-5-4-10-23-12/h4-7,10,14H,3,8-9,11H2,1-2H3/b7-6+.
What are the key properties of (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?
(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 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-[1-ethyl-4-(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 131648452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).