1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one

C14H21N5O — CID 100635764

IUPAC1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCN(c2nnc(C)c(C)n2)CC1
InChIInChI=1S/C14H21N5O/c1-4-5-6-13(20)18-7-9-19(10-8-18)14-15-11(2)12(3)16-17-14/h4H,1,5-10H2,2-3H3
InChIKeySEUZAKWFWYTXQP-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.10
Rot. Bonds4

About 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one

1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one (PubChem CID 100635764) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one
PubChem CID100635764
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCN(c2nnc(C)c(C)n2)CC1
InChIInChI=1S/C14H21N5O/c1-4-5-6-13(20)18-7-9-19(10-8-18)14-15-11(2)12(3)16-17-14/h4H,1,5-10H2,2-3H3
InChIKeySEUZAKWFWYTXQP-UHFFFAOYSA-N
XLogP1.10
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one (CID 100635764) is 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCN(c2nnc(C)c(C)n2)CC1.
What is the InChIKey of 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one?
The InChIKey is SEUZAKWFWYTXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-4-5-6-13(20)18-7-9-19(10-8-18)14-15-11(2)12(3)16-17-14/h4H,1,5-10H2,2-3H3.
What are the key properties of 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one?
1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one has a molecular weight of 275.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 100635764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).