[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate

C21H23F2N7S — CID 138605928

IUPAC[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CSC#N)c2n1
InChIInChI=1S/C21H23F2N7S/c1-20(2,3)19-25-17(29-9-8-21(22,23)12-29)16-18(26-19)30(28-27-16)10-14-6-4-5-7-15(14)11-31-13-24/h4-7H,8-12H2,1-3H3
InChIKeySVZQCRBPURFEIY-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.13
Rot. Bonds5

About [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate

[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate (PubChem CID 138605928) has the molecular formula C21H23F2N7S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate.

Molecular Properties

Compound Name[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
PubChem CID138605928
Molecular FormulaC21H23F2N7S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CSC#N)c2n1
InChIInChI=1S/C21H23F2N7S/c1-20(2,3)19-25-17(29-9-8-21(22,23)12-29)16-18(26-19)30(28-27-16)10-14-6-4-5-7-15(14)11-31-13-24/h4-7H,8-12H2,1-3H3
InChIKeySVZQCRBPURFEIY-UHFFFAOYSA-N
XLogP4.13
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate 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

5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
5-tert-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558826
5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558977
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine
CID 163416603
5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150363668
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71556694
5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 152575673
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
CID 71576491
(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 86295836
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
CID 86764913
3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 138602909

Frequently Asked Questions

What is the IUPAC name of [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate?
The IUPAC name of [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate (CID 138605928) is [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate.
What is the SMILES notation for [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate?
The canonical SMILES for [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CSC#N)c2n1.
What is the InChIKey of [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate?
The InChIKey is SVZQCRBPURFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7S/c1-20(2,3)19-25-17(29-9-8-21(22,23)12-29)16-18(26-19)30(28-27-16)10-14-6-4-5-7-15(14)11-31-13-24/h4-7H,8-12H2,1-3H3.
What are the key properties of [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate?
[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate has a molecular weight of 443.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate is sourced from PubChem (CID 138605928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).