4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole

C8H10BrN5 — CID 82877316

IUPAC4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole
SMILESCn1ccc(Cn2cc(CBr)nn2)n1
InChIInChI=1S/C8H10BrN5/c1-13-3-2-7(11-13)5-14-6-8(4-9)10-12-14/h2-3,6H,4-5H2,1H3
InChIKeyKPKIHWZBXQRLEJ-UHFFFAOYSA-N
MW256.11 g/mol
LogP0.95
Rot. Bonds3

About 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole

4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole (PubChem CID 82877316) has the molecular formula C8H10BrN5 and a molecular weight of 256.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole
PubChem CID82877316
Molecular FormulaC8H10BrN5
Molecular Weight256.11 g/mol
Exact Mass255.01
IUPAC Name4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole
SMILESCn1ccc(Cn2cc(CBr)nn2)n1
InChIInChI=1S/C8H10BrN5/c1-13-3-2-7(11-13)5-14-6-8(4-9)10-12-14/h2-3,6H,4-5H2,1H3
InChIKeyKPKIHWZBXQRLEJ-UHFFFAOYSA-N
XLogP0.95
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-ethyltriazole
CID 62400485
4-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-3-amine
CID 82866303
4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole
CID 62401616
4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole
CID 62402145
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
CID 62400670
4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole
CID 62401613
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
[1-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458341
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 55071920
1-methyl-3-(pyrrol-1-ylmethyl)pyrazole
CID 82872029
4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole
CID 62400291
4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole
CID 62400113

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole (CID 82877316) is 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole is Cn1ccc(Cn2cc(CBr)nn2)n1.
What is the InChIKey of 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole?
The InChIKey is KPKIHWZBXQRLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN5/c1-13-3-2-7(11-13)5-14-6-8(4-9)10-12-14/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole?
4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole has a molecular weight of 256.11 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole is sourced from PubChem (CID 82877316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).