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

C10H7Cl3N4O2 — CID 81444525

IUPAC4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
SMILESCC(Cl)c1cn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C10H7Cl3N4O2/c1-5(11)9-4-16(15-14-9)10-7(12)2-6(17(18)19)3-8(10)13/h2-5H,1H3
InChIKeyMCTIIRGIDQFOSW-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.78
Rot. Bonds3

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

4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole (PubChem CID 81444525) has the molecular formula C10H7Cl3N4O2 and a molecular weight of 321.55 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
PubChem CID81444525
Molecular FormulaC10H7Cl3N4O2
Molecular Weight321.55 g/mol
Exact Mass319.96
IUPAC Name4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
SMILESCC(Cl)c1cn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C10H7Cl3N4O2/c1-5(11)9-4-16(15-14-9)10-7(12)2-6(17(18)19)3-8(10)13/h2-5H,1H3
InChIKeyMCTIIRGIDQFOSW-UHFFFAOYSA-N
XLogP3.78
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.78
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-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
CID 81444834
4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole
CID 81449128
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 55067144
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
CID 81445219
4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole
CID 81444327
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
CID 81445040
3-chloro-2-(4-methyltriazol-1-yl)-5-nitropyridine
CID 134610318
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole (CID 81444525) is 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole is CC(Cl)c1cn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
The InChIKey is MCTIIRGIDQFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N4O2/c1-5(11)9-4-16(15-14-9)10-7(12)2-6(17(18)19)3-8(10)13/h2-5H,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole?
4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole has a molecular weight of 321.55 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole is sourced from PubChem (CID 81444525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).