4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole

C11H11BrN4O2 — CID 81445129

IUPAC4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
SMILESCc1c(-n2cc(C(C)Br)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN4O2/c1-7-10(4-3-5-11(7)16(17)18)15-6-9(8(2)12)13-14-15/h3-6,8H,1-2H3
InChIKeyOPPSVOJKWSMQSW-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.94
Rot. Bonds3

About 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole

4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole (PubChem CID 81445129) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
PubChem CID81445129
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
SMILESCc1c(-n2cc(C(C)Br)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN4O2/c1-7-10(4-3-5-11(7)16(17)18)15-6-9(8(2)12)13-14-15/h3-6,8H,1-2H3
InChIKeyOPPSVOJKWSMQSW-UHFFFAOYSA-N
XLogP2.94
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.94
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

4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
CID 107627363
4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
CID 81444786
4-(1-bromoethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444422
4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220510
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
CID 81445219
1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
CID 113482580
4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
CID 66215222
4-methyl-1-(2-methyl-3-nitrophenyl)pyrazol-3-amine
CID 102942641

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole (CID 81445129) is 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole is Cc1c(-n2cc(C(C)Br)nn2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole?
The InChIKey is OPPSVOJKWSMQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7-10(4-3-5-11(7)16(17)18)15-6-9(8(2)12)13-14-15/h3-6,8H,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole?
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole has a molecular weight of 311.14 g/mol, XLogP of 2.94, 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-(2-methyl-3-nitrophenyl)triazole is sourced from PubChem (CID 81445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).