3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide

C15H12ClFN4O2 — CID 135872460

IUPAC3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H12ClFN4O2/c1-2-7-18-13(22)6-5-12-15(23)19-14(21-20-12)9-3-4-11(17)10(16)8-9/h1,3-4,8H,5-7H2,(H,18,22)(H,19,21,23)
InChIKeyVVKYVYUZQJCVGG-UHFFFAOYSA-N
MW334.74 g/mol
LogP1.31
Rot. Bonds5

About 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide

3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide (PubChem CID 135872460) has the molecular formula C15H12ClFN4O2 and a molecular weight of 334.74 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
PubChem CID135872460
Molecular FormulaC15H12ClFN4O2
Molecular Weight334.74 g/mol
Exact Mass334.06
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H12ClFN4O2/c1-2-7-18-13(22)6-5-12-15(23)19-14(21-20-12)9-3-4-11(17)10(16)8-9/h1,3-4,8H,5-7H2,(H,18,22)(H,19,21,23)
InChIKeyVVKYVYUZQJCVGG-UHFFFAOYSA-N
XLogP1.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide (CID 135872460) is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
The InChIKey is VVKYVYUZQJCVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2/c1-2-7-18-13(22)6-5-12-15(23)19-14(21-20-12)9-3-4-11(17)10(16)8-9/h1,3-4,8H,5-7H2,(H,18,22)(H,19,21,23).
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide has a molecular weight of 334.74 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 135872460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).