3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole

C16H19N3O2 — CID 74232102

IUPAC3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESc1ccc2c(c1)CC(c1n[nH]c(C3CCOCC3)n1)CO2
InChIInChI=1S/C16H19N3O2/c1-2-4-14-12(3-1)9-13(10-21-14)16-17-15(18-19-16)11-5-7-20-8-6-11/h1-4,11,13H,5-10H2,(H,17,18,19)
InChIKeyJWSIHIWYHRDSEU-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.42
Rot. Bonds2

About 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole

3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole (PubChem CID 74232102) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole
PubChem CID74232102
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESc1ccc2c(c1)CC(c1n[nH]c(C3CCOCC3)n1)CO2
InChIInChI=1S/C16H19N3O2/c1-2-4-14-12(3-1)9-13(10-21-14)16-17-15(18-19-16)11-5-7-20-8-6-11/h1-4,11,13H,5-10H2,(H,17,18,19)
InChIKeyJWSIHIWYHRDSEU-UHFFFAOYSA-N
XLogP2.42
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole (CID 74232102) is 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole is c1ccc2c(c1)CC(c1n[nH]c(C3CCOCC3)n1)CO2.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is JWSIHIWYHRDSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-4-14-12(3-1)9-13(10-21-14)16-17-15(18-19-16)11-5-7-20-8-6-11/h1-4,11,13H,5-10H2,(H,17,18,19).
What are the key properties of 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole?
3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 285.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-3-yl)-5-(oxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 74232102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).