N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C12H15N7S — CID 141086103

IUPACN-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCSc1nc(NCCCn2ccnc2)n2nccc2n1
InChIInChI=1S/C12H15N7S/c1-20-12-16-10-3-5-15-19(10)11(17-12)14-4-2-7-18-8-6-13-9-18/h3,5-6,8-9H,2,4,7H2,1H3,(H,14,16,17)
InChIKeyCCUKOMCFHGSFMJ-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.54
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 141086103) has the molecular formula C12H15N7S and a molecular weight of 289.37 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID141086103
Molecular FormulaC12H15N7S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCSc1nc(NCCCn2ccnc2)n2nccc2n1
InChIInChI=1S/C12H15N7S/c1-20-12-16-10-3-5-15-19(10)11(17-12)14-4-2-7-18-8-6-13-9-18/h3,5-6,8-9H,2,4,7H2,1H3,(H,14,16,17)
InChIKeyCCUKOMCFHGSFMJ-UHFFFAOYSA-N
XLogP1.54
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715204
6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547015
N-(3-imidazol-1-ylpropyl)-1-methylimidazol-2-amine
CID 62132911
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
1-(4-tert-butylphenyl)-2-[7-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207195
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
N-(3-imidazol-1-ylpropyl)-6-methylpyridazin-3-amine
CID 61313104
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
N-(3-imidazol-1-ylpropyl)-4-morpholin-4-ylaniline
CID 63180015

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 141086103) is N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CSc1nc(NCCCn2ccnc2)n2nccc2n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is CCUKOMCFHGSFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7S/c1-20-12-16-10-3-5-15-19(10)11(17-12)14-4-2-7-18-8-6-13-9-18/h3,5-6,8-9H,2,4,7H2,1H3,(H,14,16,17).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 289.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 141086103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).