(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

C18H25N5O2S — CID 131689827

IUPAC(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
SMILESCN(C)CCOCC1CN(C(=O)/C=C/c2cccs2)Cc2nnn(C)c21
InChIInChI=1S/C18H25N5O2S/c1-21(2)8-9-25-13-14-11-23(12-16-18(14)22(3)20-19-16)17(24)7-6-15-5-4-10-26-15/h4-7,10,14H,8-9,11-13H2,1-3H3/b7-6+
InChIKeyXDEZOHQPRNPBCD-VOTSOKGWSA-N
MW375.50 g/mol
LogP1.59
Rot. Bonds7

About (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

(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 (PubChem CID 131689827) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131689827
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(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
SMILESCN(C)CCOCC1CN(C(=O)/C=C/c2cccs2)Cc2nnn(C)c21
InChIInChI=1S/C18H25N5O2S/c1-21(2)8-9-25-13-14-11-23(12-16-18(14)22(3)20-19-16)17(24)7-6-15-5-4-10-26-15/h4-7,10,14H,8-9,11-13H2,1-3H3/b7-6+
InChIKeyXDEZOHQPRNPBCD-VOTSOKGWSA-N
XLogP1.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
CID 97368908
[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97368921
1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131690199
(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-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131689850
N,N-dimethyl-2-[[(7S)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]acetamide
CID 97383334
(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
N,N-dimethyl-2-[[(7S)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine
CID 97383301
N,N-dimethyl-2-[[(7R)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine
CID 97383300
2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
CID 97383492
N,N-dimethyl-2-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 134072220

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCOCC1CN(C(=O)/C=C/c2cccs2)Cc2nnn(C)c21.
What is the InChIKey of (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?
The InChIKey is XDEZOHQPRNPBCD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-21(2)8-9-25-13-14-11-23(12-16-18(14)22(3)20-19-16)17(24)7-6-15-5-4-10-26-15/h4-7,10,14H,8-9,11-13H2,1-3H3/b7-6+.
What are the key properties of (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?
(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 has a molecular weight of 375.50 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131689827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).