2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C16H8Cl2F6N4O — CID 139927496

IUPAC2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C16H8Cl2F6N4O/c1-6-26-28(15(29)27(6)14(20)21)12-3-8(11(19)4-9(12)17)13-10(18)2-7(5-25-13)16(22,23)24/h2-5,14H,1H3
InChIKeyIQHGQKAQMFFDDX-UHFFFAOYSA-N
MW457.16 g/mol
LogP5.26
Rot. Bonds3

About 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 139927496) has the molecular formula C16H8Cl2F6N4O and a molecular weight of 457.16 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID139927496
Molecular FormulaC16H8Cl2F6N4O
Molecular Weight457.16 g/mol
Exact Mass456.00
IUPAC Name2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C16H8Cl2F6N4O/c1-6-26-28(15(29)27(6)14(20)21)12-3-8(11(19)4-9(12)17)13-10(18)2-7(5-25-13)16(22,23)24/h2-5,14H,1H3
InChIKeyIQHGQKAQMFFDDX-UHFFFAOYSA-N
XLogP5.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.16
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 139927493
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzaldehyde
CID 15335409
2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 19912199
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 4256021
2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19371922
N-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 141235985
1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
CID 70282930
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3708437
ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate
CID 134209488
2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19912225
2-(5-azido-4-chloro-2-fluorophenyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 22466148
methyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CID 139918085

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 139927496) is 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is IQHGQKAQMFFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F6N4O/c1-6-26-28(15(29)27(6)14(20)21)12-3-8(11(19)4-9(12)17)13-10(18)2-7(5-25-13)16(22,23)24/h2-5,14H,1H3.
What are the key properties of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 457.16 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139927496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).