2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide

C8H12ClN5O — CID 115000863

IUPAC2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1cnnc(Cl)n1
InChIInChI=1S/C8H12ClN5O/c1-3-10-7(15)5-14(2)6-4-11-13-8(9)12-6/h4H,3,5H2,1-2H3,(H,10,15)
InChIKeyGFDHJMCJXZJEFQ-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.10
Rot. Bonds4

About 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide

2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide (PubChem CID 115000863) has the molecular formula C8H12ClN5O and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide
PubChem CID115000863
Molecular FormulaC8H12ClN5O
Molecular Weight229.67 g/mol
Exact Mass229.07
IUPAC Name2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1cnnc(Cl)n1
InChIInChI=1S/C8H12ClN5O/c1-3-10-7(15)5-14(2)6-4-11-13-8(9)12-6/h4H,3,5H2,1-2H3,(H,10,15)
InChIKeyGFDHJMCJXZJEFQ-UHFFFAOYSA-N
XLogP0.10
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide (CID 115000863) is 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)c1cnnc(Cl)n1.
What is the InChIKey of 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide?
The InChIKey is GFDHJMCJXZJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5O/c1-3-10-7(15)5-14(2)6-4-11-13-8(9)12-6/h4H,3,5H2,1-2H3,(H,10,15).
What are the key properties of 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide?
2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide has a molecular weight of 229.67 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1,2,4-triazin-5-yl)-methylamino]-N-ethylacetamide is sourced from PubChem (CID 115000863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).