3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole

C11H11ClN4O2 — CID 115398128

IUPAC3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN4O2/c1-2-15-10(7-12)13-14-11(15)8-4-3-5-9(6-8)16(17)18/h3-6H,2,7H2,1H3
InChIKeyMDXSWCKVIIMWSC-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.61
Rot. Bonds4

About 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 115398128) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
PubChem CID115398128
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN4O2/c1-2-15-10(7-12)13-14-11(15)8-4-3-5-9(6-8)16(17)18/h3-6H,2,7H2,1H3
InChIKeyMDXSWCKVIIMWSC-UHFFFAOYSA-N
XLogP2.61
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.61
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

3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylacetamide
CID 126130660
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3458661
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397448
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371344
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole (CID 115398128) is 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole is CCn1c(CCl)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is MDXSWCKVIIMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-2-15-10(7-12)13-14-11(15)8-4-3-5-9(6-8)16(17)18/h3-6H,2,7H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 266.69 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 115398128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).