7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine

C11H11ClF3N5 — CID 138684321

IUPAC7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine
SMILESFC(F)(F)[C@H]1CCC[C@H](n2nnc3c(Cl)ncnc32)C1
InChIInChI=1S/C11H11ClF3N5/c12-9-8-10(17-5-16-9)20(19-18-8)7-3-1-2-6(4-7)11(13,14)15/h5-7H,1-4H2/t6-,7-/m0/s1
InChIKeySFXYIEINGDCKOX-BQBZGAKWSA-N
MW305.69 g/mol
LogP3.17
Rot. Bonds1

About 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine

7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine (PubChem CID 138684321) has the molecular formula C11H11ClF3N5 and a molecular weight of 305.69 g/mol. Its IUPAC name is 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine
PubChem CID138684321
Molecular FormulaC11H11ClF3N5
Molecular Weight305.69 g/mol
Exact Mass305.07
IUPAC Name7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine
SMILESFC(F)(F)[C@H]1CCC[C@H](n2nnc3c(Cl)ncnc32)C1
InChIInChI=1S/C11H11ClF3N5/c12-9-8-10(17-5-16-9)20(19-18-8)7-3-1-2-6(4-7)11(13,14)15/h5-7H,1-4H2/t6-,7-/m0/s1
InChIKeySFXYIEINGDCKOX-BQBZGAKWSA-N
XLogP3.17
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine (CID 138684321) is 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine is FC(F)(F)[C@H]1CCC[C@H](n2nnc3c(Cl)ncnc32)C1.
What is the InChIKey of 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine?
The InChIKey is SFXYIEINGDCKOX-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H11ClF3N5/c12-9-8-10(17-5-16-9)20(19-18-8)7-3-1-2-6(4-7)11(13,14)15/h5-7H,1-4H2/t6-,7-/m0/s1.
What are the key properties of 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine?
7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine has a molecular weight of 305.69 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 138684321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).