1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid

C7H8F2N4O3 — CID 102644505

IUPAC1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESNC(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C7H8F2N4O3/c8-6(9)5-4(7(15)16)11-12-13(5)2-1-3(10)14/h6H,1-2H2,(H2,10,14)(H,15,16)
InChIKeyKEWRUZZNABDTNN-UHFFFAOYSA-N
MW234.16 g/mol
LogP-0.21
Rot. Bonds5

About 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid

1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644505) has the molecular formula C7H8F2N4O3 and a molecular weight of 234.16 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644505
Molecular FormulaC7H8F2N4O3
Molecular Weight234.16 g/mol
Exact Mass234.06
IUPAC Name1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESNC(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C7H8F2N4O3/c8-6(9)5-4(7(15)16)11-12-13(5)2-1-3(10)14/h6H,1-2H2,(H2,10,14)(H,15,16)
InChIKeyKEWRUZZNABDTNN-UHFFFAOYSA-N
XLogP-0.21
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644505) is 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid is NC(=O)CCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is KEWRUZZNABDTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N4O3/c8-6(9)5-4(7(15)16)11-12-13(5)2-1-3(10)14/h6H,1-2H2,(H2,10,14)(H,15,16).
What are the key properties of 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 234.16 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).