4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine

C21H24N4O2 — CID 97437748

IUPAC4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1cccc(Cn2nc(-c3ccncc3)nc2COC[C@H]2CCCO2)c1
InChIInChI=1S/C21H24N4O2/c1-16-4-2-5-17(12-16)13-25-20(15-26-14-19-6-3-11-27-19)23-21(24-25)18-7-9-22-10-8-18/h2,4-5,7-10,12,19H,3,6,11,13-15H2,1H3/t19-/m1/s1
InChIKeyWBTHNHYZKTULPE-LJQANCHMSA-N
MW364.45 g/mol
LogP3.39
Rot. Bonds7

About 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine

4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 97437748) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID97437748
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1cccc(Cn2nc(-c3ccncc3)nc2COC[C@H]2CCCO2)c1
InChIInChI=1S/C21H24N4O2/c1-16-4-2-5-17(12-16)13-25-20(15-26-14-19-6-3-11-27-19)23-21(24-25)18-7-9-22-10-8-18/h2,4-5,7-10,12,19H,3,6,11,13-15H2,1H3/t19-/m1/s1
InChIKeyWBTHNHYZKTULPE-LJQANCHMSA-N
XLogP3.39
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine (CID 97437748) is 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine is Cc1cccc(Cn2nc(-c3ccncc3)nc2COC[C@H]2CCCO2)c1.
What is the InChIKey of 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WBTHNHYZKTULPE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-16-4-2-5-17(12-16)13-25-20(15-26-14-19-6-3-11-27-19)23-21(24-25)18-7-9-22-10-8-18/h2,4-5,7-10,12,19H,3,6,11,13-15H2,1H3/t19-/m1/s1.
What are the key properties of 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine?
4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 364.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 97437748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).