7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H15N7O — CID 66282513

IUPAC7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCCCn3ccnc3)ncn12
InChIInChI=1S/C12H15N7O/c20-12-17-16-11-7-10(15-9-19(11)12)14-3-1-2-5-18-6-4-13-8-18/h4,6-9,14H,1-3,5H2,(H,17,20)
InChIKeyYKZMSWGILWXQPK-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.51
Rot. Bonds6

About 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282513) has the molecular formula C12H15N7O and a molecular weight of 273.30 g/mol. Its IUPAC name is 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282513
Molecular FormulaC12H15N7O
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCCCn3ccnc3)ncn12
InChIInChI=1S/C12H15N7O/c20-12-17-16-11-7-10(15-9-19(11)12)14-3-1-2-5-18-6-4-13-8-18/h4,6-9,14H,1-3,5H2,(H,17,20)
InChIKeyYKZMSWGILWXQPK-UHFFFAOYSA-N
XLogP0.51
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282891
8-(3-imidazol-1-ylpropylamino)-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71002969
4-(4-imidazol-1-ylbutylamino)-1H-pyridazin-6-one
CID 114392088
7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106430614
N-(3-imidazol-1-ylpropyl)-6-methylpyrimidin-4-amine
CID 61225498
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
CID 80753525
7-[(3-hydroxy-2-methylpropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281743
7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281581
7-[(3-ethyl-2-pyridinyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 82740487
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
CID 136975184
2-tert-butyl-6-chloro-N-(4-imidazol-1-ylbutyl)pyrimidin-4-amine
CID 80946117

Frequently Asked Questions

What is the IUPAC name of 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282513) is 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCCCCn3ccnc3)ncn12.
What is the InChIKey of 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YKZMSWGILWXQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O/c20-12-17-16-11-7-10(15-9-19(11)12)14-3-1-2-5-18-6-4-13-8-18/h4,6-9,14H,1-3,5H2,(H,17,20).
What are the key properties of 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 273.30 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-imidazol-1-ylbutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).