4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C12H18N6O2S — CID 71970107

IUPAC4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(C)n1cnc(S(=O)(=O)N2CCCn3ncnc32)c1
InChIInChI=1S/C12H18N6O2S/c1-3-10(2)16-7-11(14-9-16)21(19,20)18-6-4-5-17-12(18)13-8-15-17/h7-10H,3-6H2,1-2H3
InChIKeyNUIXMVNYIBUYSF-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.04
Rot. Bonds4

About 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 71970107) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID71970107
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(C)n1cnc(S(=O)(=O)N2CCCn3ncnc32)c1
InChIInChI=1S/C12H18N6O2S/c1-3-10(2)16-7-11(14-9-16)21(19,20)18-6-4-5-17-12(18)13-8-15-17/h7-10H,3-6H2,1-2H3
InChIKeyNUIXMVNYIBUYSF-UHFFFAOYSA-N
XLogP1.04
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 71970107) is 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is CCC(C)n1cnc(S(=O)(=O)N2CCCn3ncnc32)c1.
What is the InChIKey of 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NUIXMVNYIBUYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-3-10(2)16-7-11(14-9-16)21(19,20)18-6-4-5-17-12(18)13-8-15-17/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 310.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butan-2-ylimidazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 71970107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).