1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

C12H18N6O — CID 112939499

IUPAC1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESC=CCNc1cnnc(N2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H18N6O/c1-3-4-13-11-9-14-16-12(15-11)18-7-5-17(6-8-18)10(2)19/h3,9H,1,4-8H2,2H3,(H,13,15,16)
InChIKeyXKVPYXOCMNYHAP-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.14
Rot. Bonds4

About 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 112939499) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
PubChem CID112939499
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESC=CCNc1cnnc(N2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H18N6O/c1-3-4-13-11-9-14-16-12(15-11)18-7-5-17(6-8-18)10(2)19/h3,9H,1,4-8H2,2H3,(H,13,15,16)
InChIKeyXKVPYXOCMNYHAP-UHFFFAOYSA-N
XLogP0.14
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312
1-[4-[4-methyl-6-(prop-2-enylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112907704
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947003
1-[4-[5-(diethylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947046
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
1-[4-[5-(2-methoxyanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947103
1-[4-[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947154
1-[4-[5-(2-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947081
1-[4-[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947143
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (CID 112939499) is 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is C=CCNc1cnnc(N2CCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is XKVPYXOCMNYHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-3-4-13-11-9-14-16-12(15-11)18-7-5-17(6-8-18)10(2)19/h3,9H,1,4-8H2,2H3,(H,13,15,16).
What are the key properties of 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 262.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112939499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).