1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol

C10H18BrN3O2 — CID 106462013

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1c(Br)nnn1C
InChIInChI=1S/C10H18BrN3O2/c1-4-6(5-2)8(15)9(16)7-10(11)12-13-14(7)3/h6,8-9,15-16H,4-5H2,1-3H3
InChIKeyBVRHBGHWHQNGDO-UHFFFAOYSA-N
MW292.18 g/mol
LogP1.41
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol

1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol (PubChem CID 106462013) has the molecular formula C10H18BrN3O2 and a molecular weight of 292.18 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol
PubChem CID106462013
Molecular FormulaC10H18BrN3O2
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1c(Br)nnn1C
InChIInChI=1S/C10H18BrN3O2/c1-4-6(5-2)8(15)9(16)7-10(11)12-13-14(7)3/h6,8-9,15-16H,4-5H2,1-3H3
InChIKeyBVRHBGHWHQNGDO-UHFFFAOYSA-N
XLogP1.41
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol (CID 106462013) is 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol is CCC(CC)C(O)C(O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol?
The InChIKey is BVRHBGHWHQNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O2/c1-4-6(5-2)8(15)9(16)7-10(11)12-13-14(7)3/h6,8-9,15-16H,4-5H2,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol?
1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol has a molecular weight of 292.18 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol is sourced from PubChem (CID 106462013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).