2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide

C13H12ClF3N6O — CID 166681272

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide
SMILESC=C(Nc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)/N=C/N(C)C
InChIInChI=1S/C13H12ClF3N6O/c1-7(11(24)18-6-22(2)3)19-12-21-20-10-9(14)4-8(5-23(10)12)13(15,16)17/h4-6H,1H2,2-3H3,(H,19,21)/b18-6+
InChIKeyJCHOLROTLDDXSJ-NGYBGAFCSA-N
MW360.73 g/mol
LogP2.44
Rot. Bonds4

About 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide (PubChem CID 166681272) has the molecular formula C13H12ClF3N6O and a molecular weight of 360.73 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide
PubChem CID166681272
Molecular FormulaC13H12ClF3N6O
Molecular Weight360.73 g/mol
Exact Mass360.07
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide
SMILESC=C(Nc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)/N=C/N(C)C
InChIInChI=1S/C13H12ClF3N6O/c1-7(11(24)18-6-22(2)3)19-12-21-20-10-9(14)4-8(5-23(10)12)13(15,16)17/h4-6H,1H2,2-3H3,(H,19,21)/b18-6+
InChIKeyJCHOLROTLDDXSJ-NGYBGAFCSA-N
XLogP2.44
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 55125983
ethyl 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetate
CID 79471481
3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005355
(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride
CID 119274071
8-chloro-3-propyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 142870114
3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 75176233
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 52890870
N-(2-chloro-4-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 4551930
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,5-difluorobenzamide
CID 16575401
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 3922127
methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7870643
2-(4-chlorophenyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16567590

Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide (CID 166681272) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide is C=C(Nc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)/N=C/N(C)C.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide?
The InChIKey is JCHOLROTLDDXSJ-NGYBGAFCSA-N. The full InChI is InChI=1S/C13H12ClF3N6O/c1-7(11(24)18-6-22(2)3)19-12-21-20-10-9(14)4-8(5-23(10)12)13(15,16)17/h4-6H,1H2,2-3H3,(H,19,21)/b18-6+.
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide has a molecular weight of 360.73 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]-N-(dimethylaminomethylidene)prop-2-enamide is sourced from PubChem (CID 166681272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).