7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H19N5O — CID 66281799

IUPAC7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC2=CCCCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H19N5O/c1-10-16-12(9-13-17-18-14(20)19(10)13)15-8-7-11-5-3-2-4-6-11/h5,9,15H,2-4,6-8H2,1H3,(H,18,20)
InChIKeyLROXAVUTFHRZOU-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.03
Rot. Bonds4

About 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281799) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281799
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC2=CCCCC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H19N5O/c1-10-16-12(9-13-17-18-14(20)19(10)13)15-8-7-11-5-3-2-4-6-11/h5,9,15H,2-4,6-8H2,1H3,(H,18,20)
InChIKeyLROXAVUTFHRZOU-UHFFFAOYSA-N
XLogP2.03
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-7-[2-(1-methylpyrazol-4-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80688716
5-methyl-7-(2-piperazin-1-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282609
5-methyl-7-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114694689
5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283954
5-methyl-7-(3-methylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283150
5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114264773
5-methyl-7-[2-(1-methylpyrazol-3-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106105503
5-methyl-7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115520580
5-methyl-7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281790
7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106306812
4-[2-(cyclopenten-1-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136849718
7-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115360672

Frequently Asked Questions

What is the IUPAC name of 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281799) is 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCC2=CCCCC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LROXAVUTFHRZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10-16-12(9-13-17-18-14(20)19(10)13)15-8-7-11-5-3-2-4-6-11/h5,9,15H,2-4,6-8H2,1H3,(H,18,20).
What are the key properties of 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 273.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclohexen-1-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).