5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid

C11H17F2N5O2 — CID 102644545

IUPAC5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCN1CCN(CCn2nnc(C(=O)O)c2C(F)F)CC1
InChIInChI=1S/C11H17F2N5O2/c1-16-2-4-17(5-3-16)6-7-18-9(10(12)13)8(11(19)20)14-15-18/h10H,2-7H2,1H3,(H,19,20)
InChIKeyRKGXYQWIEMLSFJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.16
Rot. Bonds5

About 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 102644545) has the molecular formula C11H17F2N5O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID102644545
Molecular FormulaC11H17F2N5O2
Molecular Weight289.29 g/mol
Exact Mass289.14
IUPAC Name5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCN1CCN(CCn2nnc(C(=O)O)c2C(F)F)CC1
InChIInChI=1S/C11H17F2N5O2/c1-16-2-4-17(5-3-16)6-7-18-9(10(12)13)8(11(19)20)14-15-18/h10H,2-7H2,1H3,(H,19,20)
InChIKeyRKGXYQWIEMLSFJ-UHFFFAOYSA-N
XLogP0.16
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 82891911
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644567
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
CID 102644452
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 102644529
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid (CID 102644545) is 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid is CN1CCN(CCn2nnc(C(=O)O)c2C(F)F)CC1.
What is the InChIKey of 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is RKGXYQWIEMLSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N5O2/c1-16-2-4-17(5-3-16)6-7-18-9(10(12)13)8(11(19)20)14-15-18/h10H,2-7H2,1H3,(H,19,20).
What are the key properties of 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).