4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid

C9H10N4O2 — CID 77100963

IUPAC4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1cnc(C#N)n1)C(=O)O
InChIInChI=1S/C9H10N4O2/c1-2-7(9(14)15)3-4-13-6-11-8(5-10)12-13/h3,6H,2,4H2,1H3,(H,14,15)
InChIKeyVATFRXWBPWLXDS-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.57
Rot. Bonds4

About 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid

4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 77100963) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid
PubChem CID77100963
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1cnc(C#N)n1)C(=O)O
InChIInChI=1S/C9H10N4O2/c1-2-7(9(14)15)3-4-13-6-11-8(5-10)12-13/h3,6H,2,4H2,1H3,(H,14,15)
InChIKeyVATFRXWBPWLXDS-UHFFFAOYSA-N
XLogP0.57
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid (CID 77100963) is 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid is CCC(=CCn1cnc(C#N)n1)C(=O)O.
What is the InChIKey of 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is VATFRXWBPWLXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-7(9(14)15)3-4-13-6-11-8(5-10)12-13/h3,6H,2,4H2,1H3,(H,14,15).
What are the key properties of 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid?
4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).