4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole

C9H5Cl3N4O2 — CID 55067144

IUPAC4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2cc(CCl)nn2)c(Cl)c1
InChIInChI=1S/C9H5Cl3N4O2/c10-3-5-4-15(14-13-5)9-7(11)1-6(16(17)18)2-8(9)12/h1-2,4H,3H2
InChIKeyPKYMNCUCKHIUFR-UHFFFAOYSA-N
MW307.52 g/mol
LogP3.22
Rot. Bonds3

About 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole

4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole (PubChem CID 55067144) has the molecular formula C9H5Cl3N4O2 and a molecular weight of 307.52 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
PubChem CID55067144
Molecular FormulaC9H5Cl3N4O2
Molecular Weight307.52 g/mol
Exact Mass305.95
IUPAC Name4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2cc(CCl)nn2)c(Cl)c1
InChIInChI=1S/C9H5Cl3N4O2/c10-3-5-4-15(14-13-5)9-7(11)1-6(16(17)18)2-8(9)12/h1-2,4H,3H2
InChIKeyPKYMNCUCKHIUFR-UHFFFAOYSA-N
XLogP3.22
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole (CID 55067144) is 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole is O=[N+]([O-])c1cc(Cl)c(-n2cc(CCl)nn2)c(Cl)c1.
What is the InChIKey of 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
The InChIKey is PKYMNCUCKHIUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N4O2/c10-3-5-4-15(14-13-5)9-7(11)1-6(16(17)18)2-8(9)12/h1-2,4H,3H2.
What are the key properties of 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole has a molecular weight of 307.52 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole is sourced from PubChem (CID 55067144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).