1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione

C14H13FN4O2 — CID 106893899

IUPAC1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione
SMILESCCn1ncnc1CN1C(=O)C(=O)c2cc(F)cc(C)c21
InChIInChI=1S/C14H13FN4O2/c1-3-19-11(16-7-17-19)6-18-12-8(2)4-9(15)5-10(12)13(20)14(18)21/h4-5,7H,3,6H2,1-2H3
InChIKeyKCPNTJMSZPMDDT-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.48
Rot. Bonds3

About 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione

1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione (PubChem CID 106893899) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione
PubChem CID106893899
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione
SMILESCCn1ncnc1CN1C(=O)C(=O)c2cc(F)cc(C)c21
InChIInChI=1S/C14H13FN4O2/c1-3-19-11(16-7-17-19)6-18-12-8(2)4-9(15)5-10(12)13(20)14(18)21/h4-5,7H,3,6H2,1-2H3
InChIKeyKCPNTJMSZPMDDT-UHFFFAOYSA-N
XLogP1.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione?
The IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione (CID 106893899) is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione?
The canonical SMILES for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione is CCn1ncnc1CN1C(=O)C(=O)c2cc(F)cc(C)c21.
What is the InChIKey of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione?
The InChIKey is KCPNTJMSZPMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-3-19-11(16-7-17-19)6-18-12-8(2)4-9(15)5-10(12)13(20)14(18)21/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione?
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione has a molecular weight of 288.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-7-methylindole-2,3-dione is sourced from PubChem (CID 106893899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).