3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H14N4O4 — CID 56762316

IUPAC3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C13H14N4O4/c1-13(2)7(8(13)11(19)20)10(18)15-12-14-9(16-17-12)6-4-3-5-21-6/h3-5,7-8H,1-2H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyLJAZOLIZISLREZ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.36
Rot. Bonds4

About 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56762316) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56762316
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C13H14N4O4/c1-13(2)7(8(13)11(19)20)10(18)15-12-14-9(16-17-12)6-4-3-5-21-6/h3-5,7-8H,1-2H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyLJAZOLIZISLREZ-UHFFFAOYSA-N
XLogP1.36
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56762316) is 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LJAZOLIZISLREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-13(2)7(8(13)11(19)20)10(18)15-12-14-9(16-17-12)6-4-3-5-21-6/h3-5,7-8H,1-2H3,(H,19,20)(H2,14,15,16,17,18).
What are the key properties of 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56762316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).