4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole

C10H8BrClN4O2 — CID 81444786

IUPAC4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
SMILESCC(Br)c1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H8BrClN4O2/c1-6(11)8-5-15(14-13-8)9-3-2-7(12)4-10(9)16(17)18/h2-6H,1H3
InChIKeyKGIVPKDDYFRMKQ-UHFFFAOYSA-N
MW331.56 g/mol
LogP3.28
Rot. Bonds3

About 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole

4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole (PubChem CID 81444786) has the molecular formula C10H8BrClN4O2 and a molecular weight of 331.56 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
PubChem CID81444786
Molecular FormulaC10H8BrClN4O2
Molecular Weight331.56 g/mol
Exact Mass329.95
IUPAC Name4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
SMILESCC(Br)c1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H8BrClN4O2/c1-6(11)8-5-15(14-13-8)9-3-2-7(12)4-10(9)16(17)18/h2-6H,1H3
InChIKeyKGIVPKDDYFRMKQ-UHFFFAOYSA-N
XLogP3.28
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
4-(1-bromoethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444422
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]-trimethylsilane
CID 162758143
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole (CID 81444786) is 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole is CC(Br)c1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole?
The InChIKey is KGIVPKDDYFRMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4O2/c1-6(11)8-5-15(14-13-8)9-3-2-7(12)4-10(9)16(17)18/h2-6H,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole?
4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole has a molecular weight of 331.56 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole is sourced from PubChem (CID 81444786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).