2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C11H11Cl2F2N5O — CID 134093210

IUPAC2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(N(C)C)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C11H11Cl2F2N5O/c1-5-17-20(11(21)19(5)10(14)15)9-7(13)4-6(12)8(16-9)18(2)3/h4,10H,1-3H3
InChIKeyQCJIEUTUWQVKEN-UHFFFAOYSA-N
MW338.15 g/mol
LogP2.51
Rot. Bonds3

About 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 134093210) has the molecular formula C11H11Cl2F2N5O and a molecular weight of 338.15 g/mol. Its IUPAC name is 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID134093210
Molecular FormulaC11H11Cl2F2N5O
Molecular Weight338.15 g/mol
Exact Mass337.03
IUPAC Name2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(N(C)C)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C11H11Cl2F2N5O/c1-5-17-20(11(21)19(5)10(14)15)9-7(13)4-6(12)8(16-9)18(2)3/h4,10H,1-3H3
InChIKeyQCJIEUTUWQVKEN-UHFFFAOYSA-N
XLogP2.51
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 134093210) is 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2nc(N(C)C)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is QCJIEUTUWQVKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F2N5O/c1-5-17-20(11(21)19(5)10(14)15)9-7(13)4-6(12)8(16-9)18(2)3/h4,10H,1-3H3.
What are the key properties of 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 338.15 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134093210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).