2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine

C22H25N5O — CID 97452288

IUPAC2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine
SMILESCN1CCC(n2nc(-c3ccccn3)nc2[C@H]2COc3ccccc3C2)CC1
InChIInChI=1S/C22H25N5O/c1-26-12-9-18(10-13-26)27-22(24-21(25-27)19-7-4-5-11-23-19)17-14-16-6-2-3-8-20(16)28-15-17/h2-8,11,17-18H,9-10,12-15H2,1H3/t17-/m1/s1
InChIKeyGZVSSMPEASXUDF-QGZVFWFLSA-N
MW375.48 g/mol
LogP3.33
Rot. Bonds3

About 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine

2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 97452288) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine
PubChem CID97452288
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine
SMILESCN1CCC(n2nc(-c3ccccn3)nc2[C@H]2COc3ccccc3C2)CC1
InChIInChI=1S/C22H25N5O/c1-26-12-9-18(10-13-26)27-22(24-21(25-27)19-7-4-5-11-23-19)17-14-16-6-2-3-8-20(16)28-15-17/h2-8,11,17-18H,9-10,12-15H2,1H3/t17-/m1/s1
InChIKeyGZVSSMPEASXUDF-QGZVFWFLSA-N
XLogP3.33
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine (CID 97452288) is 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine is CN1CCC(n2nc(-c3ccccn3)nc2[C@H]2COc3ccccc3C2)CC1.
What is the InChIKey of 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GZVSSMPEASXUDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O/c1-26-12-9-18(10-13-26)27-22(24-21(25-27)19-7-4-5-11-23-19)17-14-16-6-2-3-8-20(16)28-15-17/h2-8,11,17-18H,9-10,12-15H2,1H3/t17-/m1/s1.
What are the key properties of 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 375.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-3,4-dihydro-2H-chromen-3-yl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 97452288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).