2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide

C19H20F2N4O — CID 170762975

IUPAC2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(C#CC2CC2)cc1C(F)(F)c1cn(CC(=O)N(C)C)nn1
InChIInChI=1S/C19H20F2N4O/c1-13-4-5-15(9-8-14-6-7-14)10-16(13)19(20,21)17-11-25(23-22-17)12-18(26)24(2)3/h4-5,10-11,14H,6-7,12H2,1-3H3
InChIKeyMNWZUCZBKNGVTP-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.58
Rot. Bonds4

About 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide

2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide (PubChem CID 170762975) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
PubChem CID170762975
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(C#CC2CC2)cc1C(F)(F)c1cn(CC(=O)N(C)C)nn1
InChIInChI=1S/C19H20F2N4O/c1-13-4-5-15(9-8-14-6-7-14)10-16(13)19(20,21)17-11-25(23-22-17)12-18(26)24(2)3/h4-5,10-11,14H,6-7,12H2,1-3H3
InChIKeyMNWZUCZBKNGVTP-UHFFFAOYSA-N
XLogP2.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide
CID 170762692
2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
CID 170763318
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole
CID 164858280
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine
CID 164858541
1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide
CID 139001146
(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine
CID 164858278
4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole
CID 170762910
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 63997330
2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 97458952
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762778

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide (CID 170762975) is 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide is Cc1ccc(C#CC2CC2)cc1C(F)(F)c1cn(CC(=O)N(C)C)nn1.
What is the InChIKey of 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is MNWZUCZBKNGVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-13-4-5-15(9-8-14-6-7-14)10-16(13)19(20,21)17-11-25(23-22-17)12-18(26)24(2)3/h4-5,10-11,14H,6-7,12H2,1-3H3.
What are the key properties of 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide?
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 358.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 170762975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).