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

C13H16BrN3O — CID 94938695

IUPAC[1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol
SMILESCC(C)(C)c1c(CO)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-13(2,3)12-11(8-18)15-16-17(12)10-6-4-9(14)5-7-10/h4-7,18H,8H2,1-3H3
InChIKeyAMHRKWDFRQCQCP-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.82
Rot. Bonds2

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

[1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol (PubChem CID 94938695) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol
PubChem CID94938695
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name[1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol
SMILESCC(C)(C)c1c(CO)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-13(2,3)12-11(8-18)15-16-17(12)10-6-4-9(14)5-7-10/h4-7,18H,8H2,1-3H3
InChIKeyAMHRKWDFRQCQCP-UHFFFAOYSA-N
XLogP2.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 56769261
[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 56686716
(5-tert-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200264
[1-(3-bromo-4-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 82199878
[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 112707778
[5-tert-butyl-1-(2-ethoxyphenyl)triazol-4-yl]methanol
CID 82197444
5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 56769593
[5-tert-butyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82221790
[5-iodo-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 125478406
(5-tert-butyl-1-propan-2-yltriazol-4-yl)methanol
CID 82206812
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol?
The IUPAC name of [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol (CID 94938695) is [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol.
What is the SMILES notation for [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol?
The canonical SMILES for [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol is CC(C)(C)c1c(CO)nnn1-c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol?
The InChIKey is AMHRKWDFRQCQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-13(2,3)12-11(8-18)15-16-17(12)10-6-4-9(14)5-7-10/h4-7,18H,8H2,1-3H3.
What are the key properties of [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol?
[1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol has a molecular weight of 310.19 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-5-tert-butyltriazol-4-yl]methanol is sourced from PubChem (CID 94938695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).