4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole

C12H11BrIN3 — CID 149294825

IUPAC4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole
SMILESBrc1nnn(CCc2ccccc2)c1C1=IC1
InChIInChI=1S/C12H11BrIN3/c13-12-11(10-8-14-10)17(16-15-12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyXVONTNVRAIUPGA-UHFFFAOYSA-N
MW404.05 g/mol
LogP2.79
Rot. Bonds4

About 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole

4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole (PubChem CID 149294825) has the molecular formula C12H11BrIN3 and a molecular weight of 404.05 g/mol. Its IUPAC name is 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole.

Molecular Properties

Compound Name4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole
PubChem CID149294825
Molecular FormulaC12H11BrIN3
Molecular Weight404.05 g/mol
Exact Mass402.92
IUPAC Name4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole
SMILESBrc1nnn(CCc2ccccc2)c1C1=IC1
InChIInChI=1S/C12H11BrIN3/c13-12-11(10-8-14-10)17(16-15-12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyXVONTNVRAIUPGA-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
CID 1454749
1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidin-4-ol
CID 1454747
4,7-dimethyl-3-(2-phenylethyl)-6H-triazolo[4,5-b][1,4]diazepin-5-one
CID 10039470
4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
CID 101404940
3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one
CID 135410335
4-methyl-5-phenyl-1-(2-phenylethyl)pyrazole
CID 13353365
N-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62736869
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
5-methyl-1-(2-phenylethyl)pyrazole
CID 10419930
4-(2-phenylethyl)-1,2,4-triazole-3,5-diamine
CID 175917505
5-chloro-N,N-dimethyl-1-(2-phenylethyl)triazole-4-carboxamide
CID 122226583
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 98111409

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole?
The IUPAC name of 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole (CID 149294825) is 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole.
What is the SMILES notation for 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole?
The canonical SMILES for 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole is Brc1nnn(CCc2ccccc2)c1C1=IC1.
What is the InChIKey of 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole?
The InChIKey is XVONTNVRAIUPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3/c13-12-11(10-8-14-10)17(16-15-12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole?
4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole has a molecular weight of 404.05 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1λ3-iodacyclopropen-2-yl)-1-(2-phenylethyl)triazole is sourced from PubChem (CID 149294825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).