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

C11H11ClF3N5O — CID 3386297

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3N5O/c1-6-17-18(2)10(21)20(6)19(3)9-8(12)4-7(5-16-9)11(13,14)15/h4-5H,1-3H3
InChIKeyQKNJJOKKZWEXNJ-UHFFFAOYSA-N
MW321.69 g/mol
LogP1.86
Rot. Bonds2

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

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 3386297) has the molecular formula C11H11ClF3N5O and a molecular weight of 321.69 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID3386297
Molecular FormulaC11H11ClF3N5O
Molecular Weight321.69 g/mol
Exact Mass321.06
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3N5O/c1-6-17-18(2)10(21)20(6)19(3)9-8(12)4-7(5-16-9)11(13,14)15/h4-5H,1-3H3
InChIKeyQKNJJOKKZWEXNJ-UHFFFAOYSA-N
XLogP1.86
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]piperidine-1-carboxylate
CID 3411911
2-{4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
CID 4252437
2-Chlorobenzaldehyde 1-[5-chloro-3-(trifluoromethyl)-2-pyridyl]-1-methylhydrazone
CID 9580522
4-Chlorobenzaldehyde 1-[5-chloro-3-(trifluoromethyl)-2-pyridyl]-1-methylhydrazone
CID 9580524
N''-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N''-methylcarbonic dihydrazide
CID 1481929
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3391076
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3519223
1-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]piperidin-1-yl]ethanone
CID 3561796
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 3652185
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3708437
5-acetyl-3-allyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,4(1H,3H)-pyrimidinedione
CID 3716984
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(cyclopropylmethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3720200

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one (CID 3386297) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is QKNJJOKKZWEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N5O/c1-6-17-18(2)10(21)20(6)19(3)9-8(12)4-7(5-16-9)11(13,14)15/h4-5H,1-3H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 321.69 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3386297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).