3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

C12H14F4N6 — CID 151928924

IUPAC3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCCCn1nnc2c(N3CC(F)(F)C(F)(F)C3)ncnc21
InChIInChI=1S/C12H14F4N6/c1-2-3-4-22-10-8(19-20-22)9(17-7-18-10)21-5-11(13,14)12(15,16)6-21/h7H,2-6H2,1H3
InChIKeySYJAOWPJLCCPKK-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.11
Rot. Bonds4

About 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 151928924) has the molecular formula C12H14F4N6 and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID151928924
Molecular FormulaC12H14F4N6
Molecular Weight318.28 g/mol
Exact Mass318.12
IUPAC Name3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCCCn1nnc2c(N3CC(F)(F)C(F)(F)C3)ncnc21
InChIInChI=1S/C12H14F4N6/c1-2-3-4-22-10-8(19-20-22)9(17-7-18-10)21-5-11(13,14)12(15,16)6-21/h7H,2-6H2,1H3
InChIKeySYJAOWPJLCCPKK-UHFFFAOYSA-N
XLogP2.11
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
CID 7584315
3-ethyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7584344
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
8-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 7584336
1-butyl-4-(4,4-difluoropiperidin-1-yl)-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidine
CID 162630465
N-(4-butylphenyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 71798164
3-methyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7424099
3-ethyl-7-[(2S)-2-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidine
CID 7584319
3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 167821576
1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-propan-2-ylazetidine-3-carboxamide
CID 72717262
N-(1-adamantyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557810
3-ethyl-N,N-dipropyltriazolo[4,5-d]pyrimidin-7-amine
CID 7584299

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 151928924) is 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is CCCCn1nnc2c(N3CC(F)(F)C(F)(F)C3)ncnc21.
What is the InChIKey of 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is SYJAOWPJLCCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N6/c1-2-3-4-22-10-8(19-20-22)9(17-7-18-10)21-5-11(13,14)12(15,16)6-21/h7H,2-6H2,1H3.
What are the key properties of 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 318.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 151928924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).