5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C17H17N7S2 — CID 24578584

IUPAC5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(CSc2nc3ncccn3n2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C17H17N7S2/c18-14-13-10-5-2-1-3-6-11(10)26-15(13)21-12(20-14)9-25-17-22-16-19-7-4-8-24(16)23-17/h4,7-8H,1-3,5-6,9H2,(H2,18,20,21)
InChIKeyIXQUXYISCDESLZ-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.27
Rot. Bonds3

About 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 24578584) has the molecular formula C17H17N7S2 and a molecular weight of 383.51 g/mol. Its IUPAC name is 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID24578584
Molecular FormulaC17H17N7S2
Molecular Weight383.51 g/mol
Exact Mass383.10
IUPAC Name5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(CSc2nc3ncccn3n2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C17H17N7S2/c18-14-13-10-5-2-1-3-6-11(10)26-15(13)21-12(20-14)9-25-17-22-16-19-7-4-8-24(16)23-17/h4,7-8H,1-3,5-6,9H2,(H2,18,20,21)
InChIKeyIXQUXYISCDESLZ-UHFFFAOYSA-N
XLogP3.27
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 41477281
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17457901
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17454913
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18141098
5-(1H-benzimidazol-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 18231314
5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 24558289
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18207736
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 35422948
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658670
5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 25463630
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27914032
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658234

Frequently Asked Questions

What is the IUPAC name of 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 24578584) is 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is Nc1nc(CSc2nc3ncccn3n2)nc2sc3c(c12)CCCCC3.
What is the InChIKey of 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is IXQUXYISCDESLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7S2/c18-14-13-10-5-2-1-3-6-11(10)26-15(13)21-12(20-14)9-25-17-22-16-19-7-4-8-24(16)23-17/h4,7-8H,1-3,5-6,9H2,(H2,18,20,21).
What are the key properties of 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 383.51 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 24578584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).