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

C22H26N4O2 — CID 97383171

IUPAC(4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESCOc1ccc(CN2CCc3c(nnn3C)[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c1-25-20-12-13-26(14-17-8-10-19(27-2)11-9-17)21(22(20)23-24-25)16-28-15-18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3/t21-/m1/s1
InChIKeyKBVISAYJACSRBQ-OAQYLSRUSA-N
MW378.48 g/mol
LogP3.14
Rot. Bonds7

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

(4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (PubChem CID 97383171) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
PubChem CID97383171
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
SMILESCOc1ccc(CN2CCc3c(nnn3C)[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c1-25-20-12-13-26(14-17-8-10-19(27-2)11-9-17)21(22(20)23-24-25)16-28-15-18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3/t21-/m1/s1
InChIKeyKBVISAYJACSRBQ-OAQYLSRUSA-N
XLogP3.14
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The IUPAC name of (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine (CID 97383171) is (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine.
What is the SMILES notation for (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The canonical SMILES for (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is COc1ccc(CN2CCc3c(nnn3C)[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
The InChIKey is KBVISAYJACSRBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-25-20-12-13-26(14-17-8-10-19(27-2)11-9-17)21(22(20)23-24-25)16-28-15-18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine?
(4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine has a molecular weight of 378.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(4-methoxyphenyl)methyl]-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine is sourced from PubChem (CID 97383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).