(4-bromo-5-methyltriazol-2-yl)methanol

C4H6BrN3O — CID 172640563

IUPAC(4-bromo-5-methyltriazol-2-yl)methanol
SMILESCc1nn(CO)nc1Br
InChIInChI=1S/C4H6BrN3O/c1-3-4(5)7-8(2-9)6-3/h9H,2H2,1H3
InChIKeyHBJRTRZMHMBZSJ-UHFFFAOYSA-N
MW192.02 g/mol
LogP0.30
Rot. Bonds1

About (4-bromo-5-methyltriazol-2-yl)methanol

(4-bromo-5-methyltriazol-2-yl)methanol (PubChem CID 172640563) has the molecular formula C4H6BrN3O and a molecular weight of 192.02 g/mol. Its IUPAC name is (4-bromo-5-methyltriazol-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-5-methyltriazol-2-yl)methanol
PubChem CID172640563
Molecular FormulaC4H6BrN3O
Molecular Weight192.02 g/mol
Exact Mass190.97
IUPAC Name(4-bromo-5-methyltriazol-2-yl)methanol
SMILESCc1nn(CO)nc1Br
InChIInChI=1S/C4H6BrN3O/c1-3-4(5)7-8(2-9)6-3/h9H,2H2,1H3
InChIKeyHBJRTRZMHMBZSJ-UHFFFAOYSA-N
XLogP0.30
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.02
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methyltriazol-2-yl)methanol?
The IUPAC name of (4-bromo-5-methyltriazol-2-yl)methanol (CID 172640563) is (4-bromo-5-methyltriazol-2-yl)methanol.
What is the SMILES notation for (4-bromo-5-methyltriazol-2-yl)methanol?
The canonical SMILES for (4-bromo-5-methyltriazol-2-yl)methanol is Cc1nn(CO)nc1Br.
What is the InChIKey of (4-bromo-5-methyltriazol-2-yl)methanol?
The InChIKey is HBJRTRZMHMBZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3O/c1-3-4(5)7-8(2-9)6-3/h9H,2H2,1H3.
What are the key properties of (4-bromo-5-methyltriazol-2-yl)methanol?
(4-bromo-5-methyltriazol-2-yl)methanol has a molecular weight of 192.02 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methyltriazol-2-yl)methanol is sourced from PubChem (CID 172640563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).