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

C10H14N4O4 — CID 83102685

IUPAC3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1n[nH]c(NC(=O)C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C10H14N4O4/c1-10(2)4(5(10)7(16)17)6(15)11-8-12-9(18-3)14-13-8/h4-5H,1-3H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyGYYYXCRBTFVQGV-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.11
Rot. Bonds4

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

3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 83102685) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID83102685
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1n[nH]c(NC(=O)C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C10H14N4O4/c1-10(2)4(5(10)7(16)17)6(15)11-8-12-9(18-3)14-13-8/h4-5H,1-3H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyGYYYXCRBTFVQGV-UHFFFAOYSA-N
XLogP0.11
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 83102685) is 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1n[nH]c(NC(=O)C2C(C(=O)O)C2(C)C)n1.
What is the InChIKey of 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GYYYXCRBTFVQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-10(2)4(5(10)7(16)17)6(15)11-8-12-9(18-3)14-13-8/h4-5H,1-3H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 83102685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).