1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide

C13H12ClF3N6O — CID 103596103

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide
SMILESCN(C)/C=N/C(=O)c1cn(Cc2ncc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C13H12ClF3N6O/c1-22(2)7-19-12(24)11-6-23(21-20-11)5-10-9(14)3-8(4-18-10)13(15,16)17/h3-4,6-7H,5H2,1-2H3/b19-7+
InChIKeyCYBDACLPNVIRCR-FBCYGCLPSA-N
MW360.73 g/mol
LogP2.12
Rot. Bonds4

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide (PubChem CID 103596103) has the molecular formula C13H12ClF3N6O and a molecular weight of 360.73 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide
PubChem CID103596103
Molecular FormulaC13H12ClF3N6O
Molecular Weight360.73 g/mol
Exact Mass360.07
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide
SMILESCN(C)/C=N/C(=O)c1cn(Cc2ncc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C13H12ClF3N6O/c1-22(2)7-19-12(24)11-6-23(21-20-11)5-10-9(14)3-8(4-18-10)13(15,16)17/h3-4,6-7H,5H2,1-2H3/b19-7+
InChIKeyCYBDACLPNVIRCR-FBCYGCLPSA-N
XLogP2.12
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide (CID 103596103) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide is CN(C)/C=N/C(=O)c1cn(Cc2ncc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide?
The InChIKey is CYBDACLPNVIRCR-FBCYGCLPSA-N. The full InChI is InChI=1S/C13H12ClF3N6O/c1-22(2)7-19-12(24)11-6-23(21-20-11)5-10-9(14)3-8(4-18-10)13(15,16)17/h3-4,6-7H,5H2,1-2H3/b19-7+.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide has a molecular weight of 360.73 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide is sourced from PubChem (CID 103596103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).