5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C13H12BrN5O — CID 62401990

IUPAC5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(Cn3cc(CBr)nn3)n2)cc1
InChIInChI=1S/C13H12BrN5O/c1-9-2-4-10(5-3-9)13-15-12(20-17-13)8-19-7-11(6-14)16-18-19/h2-5,7H,6,8H2,1H3
InChIKeyLQXRVEIXSVGFLB-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.58
Rot. Bonds4

About 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 62401990) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID62401990
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(Cn3cc(CBr)nn3)n2)cc1
InChIInChI=1S/C13H12BrN5O/c1-9-2-4-10(5-3-9)13-15-12(20-17-13)8-19-7-11(6-14)16-18-19/h2-5,7H,6,8H2,1H3
InChIKeyLQXRVEIXSVGFLB-UHFFFAOYSA-N
XLogP2.58
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62401112
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66215802
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62399980
10-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one
CID 118796680
[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 107916389
[1-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458341
3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921120
N-[[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66193953
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
3-(4-methylphenyl)-5-[(3-pyridin-2-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 118785977
3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 110167704
2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461289

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 62401990) is 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(Cn3cc(CBr)nn3)n2)cc1.
What is the InChIKey of 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is LQXRVEIXSVGFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-9-2-4-10(5-3-9)13-15-12(20-17-13)8-19-7-11(6-14)16-18-19/h2-5,7H,6,8H2,1H3.
What are the key properties of 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 334.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 62401990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).