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

C10H6F3N5O — CID 84808612

IUPAC6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=C=NC1(c2cnc3nc(C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C10H6F3N5O/c11-10(12,13)7-16-8-14-3-6(4-18(8)17-7)9(1-2-9)15-5-19/h3-4H,1-2H2
InChIKeyXKTGUDBVFOBBRX-UHFFFAOYSA-N
MW269.19 g/mol
LogP1.47
Rot. Bonds2

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

6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 84808612) has the molecular formula C10H6F3N5O and a molecular weight of 269.19 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID84808612
Molecular FormulaC10H6F3N5O
Molecular Weight269.19 g/mol
Exact Mass269.05
IUPAC Name6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=C=NC1(c2cnc3nc(C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C10H6F3N5O/c11-10(12,13)7-16-8-14-3-6(4-18(8)17-7)9(1-2-9)15-5-19/h3-4H,1-2H2
InChIKeyXKTGUDBVFOBBRX-UHFFFAOYSA-N
XLogP1.47
TPSA72.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.47
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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Related Compounds

1-(3-([1,2,4]Triazolo[1,5-a]pyrimidin-6-yl)propyl)-3-(tert-butyl)urea
CID 91813907
1-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropan-1-amine
CID 84728227
1-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propan-2-amine
CID 84728419
3-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propan-1-amine
CID 84728421
N-methyl-3-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propan-1-amine
CID 84729457
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]cyclopropan-1-amine
CID 84801952
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]cyclopropan-1-ol
CID 84802568
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-2-one
CID 84802570
3-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-amine
CID 84802831
2-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-2-amine
CID 84802833
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 84804408
6-Pyrrolidin-2-yl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 84805518

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 84808612) is 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is O=C=NC1(c2cnc3nc(C(F)(F)F)nn3c2)CC1.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XKTGUDBVFOBBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O/c11-10(12,13)7-16-8-14-3-6(4-18(8)17-7)9(1-2-9)15-5-19/h3-4H,1-2H2.
What are the key properties of 6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 269.19 g/mol, XLogP of 1.47, 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-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 84808612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).