5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one

C12H10Cl3F2N3O2 — CID 70361895

IUPAC5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(Cl)n(C(F)F)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3F2N3O2/c1-5(2)22-9-4-8(6(13)3-7(9)14)20-12(21)19(11(16)17)10(15)18-20/h3-5,11H,1-2H3
InChIKeyCGYNZFXTDVHIMM-UHFFFAOYSA-N
MW372.59 g/mol
LogP4.18
Rot. Bonds4

About 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one

5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one (PubChem CID 70361895) has the molecular formula C12H10Cl3F2N3O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one
PubChem CID70361895
Molecular FormulaC12H10Cl3F2N3O2
Molecular Weight372.59 g/mol
Exact Mass370.98
IUPAC Name5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(Cl)n(C(F)F)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3F2N3O2/c1-5(2)22-9-4-8(6(13)3-7(9)14)20-12(21)19(11(16)17)10(15)18-20/h3-5,11H,1-2H3
InChIKeyCGYNZFXTDVHIMM-UHFFFAOYSA-N
XLogP4.18
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one (CID 70361895) is 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one is CC(C)Oc1cc(-n2nc(Cl)n(C(F)F)c2=O)c(Cl)cc1Cl.
What is the InChIKey of 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is CGYNZFXTDVHIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3F2N3O2/c1-5(2)22-9-4-8(6(13)3-7(9)14)20-12(21)19(11(16)17)10(15)18-20/h3-5,11H,1-2H3.
What are the key properties of 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one?
5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 372.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 70361895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).