[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol

C13H16BrN3O — CID 94943947

IUPAC[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1-c1ccccc1Br
InChIInChI=1S/C13H16BrN3O/c1-2-3-8-17-13(12(9-18)15-16-17)10-6-4-5-7-11(10)14/h4-7,18H,2-3,8-9H2,1H3
InChIKeyVCUBSTAKQUSDDX-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.00
Rot. Bonds5

About [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol

[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol (PubChem CID 94943947) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
PubChem CID94943947
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1-c1ccccc1Br
InChIInChI=1S/C13H16BrN3O/c1-2-3-8-17-13(12(9-18)15-16-17)10-6-4-5-7-11(10)14/h4-7,18H,2-3,8-9H2,1H3
InChIKeyVCUBSTAKQUSDDX-UHFFFAOYSA-N
XLogP3.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946313
[5-(2-chlorophenyl)-1-pentyltriazol-4-yl]methanol
CID 82205745
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346
5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
CID 94943882
[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
CID 82205505
(5-benzyl-1-butyltriazol-4-yl)methanol
CID 82205364
[1-ethyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82207271
[5-(4-tert-butylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205705
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048
[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
CID 82208036

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol?
The IUPAC name of [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol (CID 94943947) is [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol.
What is the SMILES notation for [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol?
The canonical SMILES for [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol is CCCCn1nnc(CO)c1-c1ccccc1Br.
What is the InChIKey of [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol?
The InChIKey is VCUBSTAKQUSDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-3-8-17-13(12(9-18)15-16-17)10-6-4-5-7-11(10)14/h4-7,18H,2-3,8-9H2,1H3.
What are the key properties of [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol?
[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol has a molecular weight of 310.19 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol is sourced from PubChem (CID 94943947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).