5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine

C21H28N4O — CID 131659933

IUPAC5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESc1ccc(COCC2c3nnn(CC4CC4)c3CCN2C2CCC2)cc1
InChIInChI=1S/C21H28N4O/c1-2-5-17(6-3-1)14-26-15-20-21-19(11-12-24(20)18-7-4-8-18)25(23-22-21)13-16-9-10-16/h1-3,5-6,16,18,20H,4,7-15H2
InChIKeyWOPIUQNHHICIGB-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.36
Rot. Bonds7

About 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine

5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (PubChem CID 131659933) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.

Molecular Properties

Compound Name5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
PubChem CID131659933
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESc1ccc(COCC2c3nnn(CC4CC4)c3CCN2C2CCC2)cc1
InChIInChI=1S/C21H28N4O/c1-2-5-17(6-3-1)14-26-15-20-21-19(11-12-24(20)18-7-4-8-18)25(23-22-21)13-16-9-10-16/h1-3,5-6,16,18,20H,4,7-15H2
InChIKeyWOPIUQNHHICIGB-UHFFFAOYSA-N
XLogP3.36
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368898
1-ethyl-5-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131658268
2-cyclopropyl-1-[(4R)-1-ethyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97468613
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
(4R)-4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-prop-2-enyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368880
1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
CID 121229616
(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97368805
N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 118746710
2-[[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 118745430
N,N,1-trimethyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
CID 118739732
(4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383171
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The IUPAC name of 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (CID 131659933) is 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.
What is the SMILES notation for 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The canonical SMILES for 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is c1ccc(COCC2c3nnn(CC4CC4)c3CCN2C2CCC2)cc1.
What is the InChIKey of 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The InChIKey is WOPIUQNHHICIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-5-17(6-3-1)14-26-15-20-21-19(11-12-24(20)18-7-4-8-18)25(23-22-21)13-16-9-10-16/h1-3,5-6,16,18,20H,4,7-15H2.
What are the key properties of 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine has a molecular weight of 352.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is sourced from PubChem (CID 131659933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).