3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole

C10H6Cl2F2N4O2 — CID 139692719

IUPAC3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nnc1C(F)F
InChIInChI=1S/C10H6Cl2F2N4O2/c1-17-9(15-16-10(17)8(13)14)4-2-7(18(19)20)6(12)3-5(4)11/h2-3,8H,1H3
InChIKeyDOFGXZJZZKTQLX-UHFFFAOYSA-N
MW323.09 g/mol
LogP3.63
Rot. Bonds3

About 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole

3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole (PubChem CID 139692719) has the molecular formula C10H6Cl2F2N4O2 and a molecular weight of 323.09 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole
PubChem CID139692719
Molecular FormulaC10H6Cl2F2N4O2
Molecular Weight323.09 g/mol
Exact Mass321.98
IUPAC Name3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nnc1C(F)F
InChIInChI=1S/C10H6Cl2F2N4O2/c1-17-9(15-16-10(17)8(13)14)4-2-7(18(19)20)6(12)3-5(4)11/h2-3,8H,1H3
InChIKeyDOFGXZJZZKTQLX-UHFFFAOYSA-N
XLogP3.63
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole (CID 139692719) is 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole is Cn1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nnc1C(F)F.
What is the InChIKey of 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
The InChIKey is DOFGXZJZZKTQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F2N4O2/c1-17-9(15-16-10(17)8(13)14)4-2-7(18(19)20)6(12)3-5(4)11/h2-3,8H,1H3.
What are the key properties of 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole has a molecular weight of 323.09 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-nitrophenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 139692719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).