2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile

C12H10ClF3N6O — CID 4252437

IUPAC2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H10ClF3N6O/c1-7-19-21(4-3-17)11(23)22(7)20(2)10-9(13)5-8(6-18-10)12(14,15)16/h5-6H,4H2,1-2H3
InChIKeyDBOVOQOWFIWVEP-UHFFFAOYSA-N
MW346.70 g/mol
LogP1.84
Rot. Bonds3

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 4252437) has the molecular formula C12H10ClF3N6O and a molecular weight of 346.70 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
PubChem CID4252437
Molecular FormulaC12H10ClF3N6O
Molecular Weight346.70 g/mol
Exact Mass346.06
IUPAC Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H10ClF3N6O/c1-7-19-21(4-3-17)11(23)22(7)20(2)10-9(13)5-8(6-18-10)12(14,15)16/h5-6H,4H2,1-2H3
InChIKeyDBOVOQOWFIWVEP-UHFFFAOYSA-N
XLogP1.84
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile with MolForge

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
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
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
N'-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanimidamide
CID 9581804
4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-N'-(2-cyanoethanimidoyl)butanohydrazide
CID 16195052

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (CID 4252437) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is Cc1nn(CC#N)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is DBOVOQOWFIWVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N6O/c1-7-19-21(4-3-17)11(23)22(7)20(2)10-9(13)5-8(6-18-10)12(14,15)16/h5-6H,4H2,1-2H3.
What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 346.70 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 4252437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).