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

C21H28N4O — CID 97368898

IUPAC(4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESc1ccc(COC[C@@H]2c3nnn(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/t20-/m1/s1
InChIKeyWOPIUQNHHICIGB-HXUWFJFHSA-N
MW352.48 g/mol
LogP3.36
Rot. Bonds7

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

(4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (PubChem CID 97368898) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
PubChem CID97368898
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESc1ccc(COC[C@@H]2c3nnn(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/t20-/m1/s1
InChIKeyWOPIUQNHHICIGB-HXUWFJFHSA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The IUPAC name of (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (CID 97368898) is (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.
What is the SMILES notation for (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The canonical SMILES for (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is c1ccc(COC[C@@H]2c3nnn(CC4CC4)c3CCN2C2CCC2)cc1.
What is the InChIKey of (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The InChIKey is WOPIUQNHHICIGB-HXUWFJFHSA-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/t20-/m1/s1.
What are the key properties of (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
(4S)-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 (4S)-5-cyclobutyl-1-(cyclopropylmethyl)-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is sourced from PubChem (CID 97368898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).