(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol

C14H16BrN3O3 — CID 114684943

IUPAC(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H16BrN3O3/c1-2-3-18-11(8-16-17-18)13(19)9-6-10(15)14-12(7-9)20-4-5-21-14/h6-8,13,19H,2-5H2,1H3
InChIKeyPIRQKGPEXCEDHU-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.30
Rot. Bonds4

About (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol (PubChem CID 114684943) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
PubChem CID114684943
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H16BrN3O3/c1-2-3-18-11(8-16-17-18)13(19)9-6-10(15)14-12(7-9)20-4-5-21-14/h6-8,13,19H,2-5H2,1H3
InChIKeyPIRQKGPEXCEDHU-UHFFFAOYSA-N
XLogP2.30
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944
(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol
CID 114685479
(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684920
(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114685279
(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanol
CID 114684911
(3-propyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105126997
(5-iodothiophen-3-yl)-(3-propyltriazol-4-yl)methanol
CID 115834141
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
CID 115373693
(4-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684818
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol?
The IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol (CID 114684943) is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol.
What is the SMILES notation for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol?
The canonical SMILES for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol is CCCn1nncc1C(O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol?
The InChIKey is PIRQKGPEXCEDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-2-3-18-11(8-16-17-18)13(19)9-6-10(15)14-12(7-9)20-4-5-21-14/h6-8,13,19H,2-5H2,1H3.
What are the key properties of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol?
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol has a molecular weight of 354.20 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol is sourced from PubChem (CID 114684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).