6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C10H9N5O — CID 84783799

IUPAC6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncc(C3(N=C=O)CC3)cn2n1
InChIInChI=1S/C10H9N5O/c1-7-13-9-11-4-8(5-15(9)14-7)10(2-3-10)12-6-16/h4-5H,2-3H2,1H3
InChIKeyWJHJMPAETZMVDQ-UHFFFAOYSA-N
MW215.22 g/mol
LogP0.76
Rot. Bonds2

About 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 84783799) has the molecular formula C10H9N5O and a molecular weight of 215.22 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID84783799
Molecular FormulaC10H9N5O
Molecular Weight215.22 g/mol
Exact Mass215.08
IUPAC Name6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncc(C3(N=C=O)CC3)cn2n1
InChIInChI=1S/C10H9N5O/c1-7-13-9-11-4-8(5-15(9)14-7)10(2-3-10)12-6-16/h4-5H,2-3H2,1H3
InChIKeyWJHJMPAETZMVDQ-UHFFFAOYSA-N
XLogP0.76
TPSA72.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 84783799) is 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncc(C3(N=C=O)CC3)cn2n1.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WJHJMPAETZMVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O/c1-7-13-9-11-4-8(5-15(9)14-7)10(2-3-10)12-6-16/h4-5H,2-3H2,1H3.
What are the key properties of 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 215.22 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopropyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 84783799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).