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

C16H10Cl2F4N4O — CID 139927493

IUPAC2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2Cl)c(=O)n1C
InChIInChI=1S/C16H10Cl2F4N4O/c1-7-24-26(15(27)25(7)2)13-4-9(12(19)5-10(13)17)14-11(18)3-8(6-23-14)16(20,21)22/h3-6H,1-2H3
InChIKeyDQNSPDRJWWTWPX-UHFFFAOYSA-N
MW421.18 g/mol
LogP4.41
Rot. Bonds2

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

2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 139927493) has the molecular formula C16H10Cl2F4N4O and a molecular weight of 421.18 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID139927493
Molecular FormulaC16H10Cl2F4N4O
Molecular Weight421.18 g/mol
Exact Mass420.02
IUPAC Name2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2Cl)c(=O)n1C
InChIInChI=1S/C16H10Cl2F4N4O/c1-7-24-26(15(27)25(7)2)13-4-9(12(19)5-10(13)17)14-11(18)3-8(6-23-14)16(20,21)22/h3-6H,1-2H3
InChIKeyDQNSPDRJWWTWPX-UHFFFAOYSA-N
XLogP4.41
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 139927493) is 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2Cl)c(=O)n1C.
What is the InChIKey of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is DQNSPDRJWWTWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F4N4O/c1-7-24-26(15(27)25(7)2)13-4-9(12(19)5-10(13)17)14-11(18)3-8(6-23-14)16(20,21)22/h3-6H,1-2H3.
What are the key properties of 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 421.18 g/mol, XLogP of 4.41, 2 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]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139927493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).