2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine

C17H27N5OS — CID 97383492

IUPAC2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCCn1nnc2c1[C@@H](COCCN(C)C)CN(Cc1cccs1)C2
InChIInChI=1S/C17H27N5OS/c1-4-22-17-14(13-23-8-7-20(2)3)10-21(12-16(17)18-19-22)11-15-6-5-9-24-15/h5-6,9,14H,4,7-8,10-13H2,1-3H3/t14-/m1/s1
InChIKeyCJYKKCVKOMFZQN-CQSZACIVSA-N
MW349.50 g/mol
LogP2.04
Rot. Bonds8

About 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine

2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 97383492) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
PubChem CID97383492
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCCn1nnc2c1[C@@H](COCCN(C)C)CN(Cc1cccs1)C2
InChIInChI=1S/C17H27N5OS/c1-4-22-17-14(13-23-8-7-20(2)3)10-21(12-16(17)18-19-22)11-15-6-5-9-24-15/h5-6,9,14H,4,7-8,10-13H2,1-3H3/t14-/m1/s1
InChIKeyCJYKKCVKOMFZQN-CQSZACIVSA-N
XLogP2.04
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(7R)-5-(cyclopropylmethyl)-1-ethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
CID 97383515
2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155838206
2-[(1-ethyl-5-ethylsulfonyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl)methoxy]-N,N-dimethylethanamine
CID 118742846
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
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
1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 131644800
(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
1-methyl-7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824607
N,N-dimethyl-2-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 134072220
7-(ethoxymethyl)-2-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 133141649
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 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) is 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine is CCn1nnc2c1[C@@H](COCCN(C)C)CN(Cc1cccs1)C2.
What is the InChIKey of 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is CJYKKCVKOMFZQN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-4-22-17-14(13-23-8-7-20(2)3)10-21(12-16(17)18-19-22)11-15-6-5-9-24-15/h5-6,9,14H,4,7-8,10-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine?
2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 349.50 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-1-ethyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97383492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).