1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C12H18F2N4O3 — CID 102644567

IUPAC1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCCN(CC)C(=O)CCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C12H18F2N4O3/c1-3-17(4-2)8(19)6-5-7-18-10(11(13)14)9(12(20)21)15-16-18/h11H,3-7H2,1-2H3,(H,20,21)
InChIKeyRGWIMHVXOADHJJ-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.56
Rot. Bonds8

About 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644567) has the molecular formula C12H18F2N4O3 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644567
Molecular FormulaC12H18F2N4O3
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCCN(CC)C(=O)CCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C12H18F2N4O3/c1-3-17(4-2)8(19)6-5-7-18-10(11(13)14)9(12(20)21)15-16-18/h11H,3-7H2,1-2H3,(H,20,21)
InChIKeyRGWIMHVXOADHJJ-UHFFFAOYSA-N
XLogP1.56
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
CID 62060449
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
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-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 102644529
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644567) is 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid is CCN(CC)C(=O)CCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is RGWIMHVXOADHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3/c1-3-17(4-2)8(19)6-5-7-18-10(11(13)14)9(12(20)21)15-16-18/h11H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).