(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol

C8H12BrN3O3 — CID 106465738

IUPAC(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol
SMILESCn1nnc(Br)c1C(O)C1COCCO1
InChIInChI=1S/C8H12BrN3O3/c1-12-6(8(9)10-11-12)7(13)5-4-14-2-3-15-5/h5,7,13H,2-4H2,1H3
InChIKeyLSCSUKRUHZQKAU-UHFFFAOYSA-N
MW278.11 g/mol
LogP0.03
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol

(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol (PubChem CID 106465738) has the molecular formula C8H12BrN3O3 and a molecular weight of 278.11 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol
PubChem CID106465738
Molecular FormulaC8H12BrN3O3
Molecular Weight278.11 g/mol
Exact Mass277.01
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol
SMILESCn1nnc(Br)c1C(O)C1COCCO1
InChIInChI=1S/C8H12BrN3O3/c1-12-6(8(9)10-11-12)7(13)5-4-14-2-3-15-5/h5,7,13H,2-4H2,1H3
InChIKeyLSCSUKRUHZQKAU-UHFFFAOYSA-N
XLogP0.03
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115839299
1,4-dioxan-2-yl-(2-methyl-1,2,4-triazol-3-yl)methanol
CID 130530429
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
CID 115835854
(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol
CID 164654571
(4-chloro-1-ethylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115834933
1,4-dioxan-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanol
CID 115837776
(5-bromo-3-methyltriazol-4-yl)-(2-methyloxolan-2-yl)methanol
CID 106461915
1-(1,4-dioxan-2-yl)ethanol
CID 57186415
1-(5-bromo-3-methyltriazol-4-yl)-1-(4-ethylmorpholin-2-yl)-N-methylmethanamine
CID 106462722
1,4-dioxan-2-yl-(1-ethyl-4-methoxypyrazol-5-yl)methanol
CID 115837206
(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol
CID 115278605
1,4-dioxan-2-yl-(2-ethylpyrazol-3-yl)methanol
CID 65350804

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol (CID 106465738) is (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol is Cn1nnc(Br)c1C(O)C1COCCO1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol?
The InChIKey is LSCSUKRUHZQKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3/c1-12-6(8(9)10-11-12)7(13)5-4-14-2-3-15-5/h5,7,13H,2-4H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol?
(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol has a molecular weight of 278.11 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol is sourced from PubChem (CID 106465738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).