2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole

C17H21N5O — CID 126811031

IUPAC2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCCn1ncnc1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C17H21N5O/c1-2-22-16(18-12-19-22)11-21-9-5-6-13(10-21)17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
InChIKeyUNFIGPKRDYFBBL-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.82
Rot. Bonds4

About 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole

2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole (PubChem CID 126811031) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
PubChem CID126811031
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCCn1ncnc1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C17H21N5O/c1-2-22-16(18-12-19-22)11-21-9-5-6-13(10-21)17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
InChIKeyUNFIGPKRDYFBBL-UHFFFAOYSA-N
XLogP2.82
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126767222
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451
2-[1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126786710
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine
CID 99939381
2-[(3S)-1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 25373315
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
2-[(3S)-1-[3-(1-methylpyrazol-4-yl)propyl]piperidin-3-yl]-1,3-benzoxazole
CID 95585766
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 28850812

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole (CID 126811031) is 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole is CCn1ncnc1CN1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is UNFIGPKRDYFBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-22-16(18-12-19-22)11-21-9-5-6-13(10-21)17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3.
What are the key properties of 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 311.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 126811031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).