(4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine

C16H21N5O — CID 97383146

IUPAC(4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESC=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cccnc1
InChIInChI=1S/C16H21N5O/c1-3-9-22-12-15-16-14(20(2)19-18-16)6-8-21(15)11-13-5-4-7-17-10-13/h3-5,7,10,15H,1,6,8-9,11-12H2,2H3/t15-/m0/s1
InChIKeyRWPRXKOOTBTXRP-HNNXBMFYSA-N
MW299.38 g/mol
LogP1.51
Rot. Bonds6

About (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine

(4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (PubChem CID 97383146) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.

Molecular Properties

Compound Name(4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
PubChem CID97383146
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESC=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cccnc1
InChIInChI=1S/C16H21N5O/c1-3-9-22-12-15-16-14(20(2)19-18-16)6-8-21(15)11-13-5-4-7-17-10-13/h3-5,7,10,15H,1,6,8-9,11-12H2,2H3/t15-/m0/s1
InChIKeyRWPRXKOOTBTXRP-HNNXBMFYSA-N
XLogP1.51
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383171
5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 118742960
N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 118746710
4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746859
[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 134072182
N,N,1-trimethyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
CID 118739732
(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97389120
(4R)-3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97462159
(4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742901
3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 97470219
(7S)-7-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383358
3-[[(2R,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 124815463

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The IUPAC name of (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (CID 97383146) is (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.
What is the SMILES notation for (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The canonical SMILES for (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cccnc1.
What is the InChIKey of (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The InChIKey is RWPRXKOOTBTXRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-9-22-12-15-16-14(20(2)19-18-16)6-8-21(15)11-13-5-4-7-17-10-13/h3-5,7,10,15H,1,6,8-9,11-12H2,2H3/t15-/m0/s1.
What are the key properties of (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
(4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine has a molecular weight of 299.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-methyl-4-(prop-2-enoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is sourced from PubChem (CID 97383146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).