5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid

C11H17F2N3O2 — CID 114210116

IUPAC5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
SMILESCC(C)(C)CCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-11(2,3)5-4-6-16-8(9(12)13)7(10(17)18)14-15-16/h9H,4-6H2,1-3H3,(H,17,18)
InChIKeyJHTTZIXBDAMWDU-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.74
Rot. Bonds5

About 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid (PubChem CID 114210116) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
PubChem CID114210116
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
SMILESCC(C)(C)CCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-11(2,3)5-4-6-16-8(9(12)13)7(10(17)18)14-15-16/h9H,4-6H2,1-3H3,(H,17,18)
InChIKeyJHTTZIXBDAMWDU-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 102644529
1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644567
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
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
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid (CID 114210116) is 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid is CC(C)(C)CCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid?
The InChIKey is JHTTZIXBDAMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-11(2,3)5-4-6-16-8(9(12)13)7(10(17)18)14-15-16/h9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid is sourced from PubChem (CID 114210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).