2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C16H11ClF2N4O4 — CID 134094412

IUPAC2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)c(Oc3ccc([N+](=O)[O-])cc3)c2)c(=O)n1C(F)F
InChIInChI=1S/C16H11ClF2N4O4/c1-9-20-22(16(24)21(9)15(18)19)11-4-7-13(17)14(8-11)27-12-5-2-10(3-6-12)23(25)26/h2-8,15H,1H3
InChIKeyCJJACXQQRKXCCZ-UHFFFAOYSA-N
MW396.74 g/mol
LogP4.09
Rot. Bonds5

About 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 134094412) has the molecular formula C16H11ClF2N4O4 and a molecular weight of 396.74 g/mol. Its IUPAC name is 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID134094412
Molecular FormulaC16H11ClF2N4O4
Molecular Weight396.74 g/mol
Exact Mass396.04
IUPAC Name2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)c(Oc3ccc([N+](=O)[O-])cc3)c2)c(=O)n1C(F)F
InChIInChI=1S/C16H11ClF2N4O4/c1-9-20-22(16(24)21(9)15(18)19)11-4-7-13(17)14(8-11)27-12-5-2-10(3-6-12)23(25)26/h2-8,15H,1H3
InChIKeyCJJACXQQRKXCCZ-UHFFFAOYSA-N
XLogP4.09
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 134094412) is 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Cl)c(Oc3ccc([N+](=O)[O-])cc3)c2)c(=O)n1C(F)F.
What is the InChIKey of 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is CJJACXQQRKXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4O4/c1-9-20-22(16(24)21(9)15(18)19)11-4-7-13(17)14(8-11)27-12-5-2-10(3-6-12)23(25)26/h2-8,15H,1H3.
What are the key properties of 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 396.74 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134094412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).