5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole

C15H19N3O3 — CID 99837461

IUPAC5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2ncn[nH]2)c(OCCO[C@@H]2CCCCO2)c1
InChIInChI=1S/C15H19N3O3/c1-2-6-13(12(5-1)15-16-11-17-18-15)19-9-10-21-14-7-3-4-8-20-14/h1-2,5-6,11,14H,3-4,7-10H2,(H,16,17,18)/t14-/m1/s1
InChIKeyWWRWVTPNEPCTSQ-CQSZACIVSA-N
MW289.33 g/mol
LogP2.39
Rot. Bonds6

About 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole

5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole (PubChem CID 99837461) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole
PubChem CID99837461
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2ncn[nH]2)c(OCCO[C@@H]2CCCCO2)c1
InChIInChI=1S/C15H19N3O3/c1-2-6-13(12(5-1)15-16-11-17-18-15)19-9-10-21-14-7-3-4-8-20-14/h1-2,5-6,11,14H,3-4,7-10H2,(H,16,17,18)/t14-/m1/s1
InChIKeyWWRWVTPNEPCTSQ-CQSZACIVSA-N
XLogP2.39
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole (CID 99837461) is 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole is c1ccc(-c2ncn[nH]2)c(OCCO[C@@H]2CCCCO2)c1.
What is the InChIKey of 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole?
The InChIKey is WWRWVTPNEPCTSQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-6-13(12(5-1)15-16-11-17-18-15)19-9-10-21-14-7-3-4-8-20-14/h1-2,5-6,11,14H,3-4,7-10H2,(H,16,17,18)/t14-/m1/s1.
What are the key properties of 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole?
5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole has a molecular weight of 289.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 99837461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).