2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide

C8H9ClN4O — CID 131002515

IUPAC2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1nnc(C)c(C)n1
InChIInChI=1S/C8H9ClN4O/c1-4(9)7(14)11-8-10-5(2)6(3)12-13-8/h1H2,2-3H3,(H,10,11,13,14)
InChIKeyFZJKAIKISIHXMK-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.18
Rot. Bonds2

About 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide

2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide (PubChem CID 131002515) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide
PubChem CID131002515
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1nnc(C)c(C)n1
InChIInChI=1S/C8H9ClN4O/c1-4(9)7(14)11-8-10-5(2)6(3)12-13-8/h1H2,2-3H3,(H,10,11,13,14)
InChIKeyFZJKAIKISIHXMK-UHFFFAOYSA-N
XLogP1.18
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide?
The IUPAC name of 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide (CID 131002515) is 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide.
What is the SMILES notation for 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide?
The canonical SMILES for 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide is C=C(Cl)C(=O)Nc1nnc(C)c(C)n1.
What is the InChIKey of 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide?
The InChIKey is FZJKAIKISIHXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-4(9)7(14)11-8-10-5(2)6(3)12-13-8/h1H2,2-3H3,(H,10,11,13,14).
What are the key properties of 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide?
2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide has a molecular weight of 212.64 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)prop-2-enamide is sourced from PubChem (CID 131002515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).