5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine

C20H21F2N7S — CID 150363668

IUPAC5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCCCCc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3N=C=S)c2n1
InChIInChI=1S/C20H21F2N7S/c1-2-3-8-16-24-18(28-10-9-20(21,22)12-28)17-19(25-16)29(27-26-17)11-14-6-4-5-7-15(14)23-13-30/h4-7H,2-3,8-12H2,1H3
InChIKeyGWFYFEUKFVNUGO-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.19
Rot. Bonds7

About 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine

5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 150363668) has the molecular formula C20H21F2N7S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID150363668
Molecular FormulaC20H21F2N7S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCCCCc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3N=C=S)c2n1
InChIInChI=1S/C20H21F2N7S/c1-2-3-8-16-24-18(28-10-9-20(21,22)12-28)17-19(25-16)29(27-26-17)11-14-6-4-5-7-15(14)23-13-30/h4-7H,2-3,8-12H2,1H3
InChIKeyGWFYFEUKFVNUGO-UHFFFAOYSA-N
XLogP4.19
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 152575673
[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
CID 138605928
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-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150260042
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
7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
CID 121401559
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-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 152530328
3-[(2-fluorophenyl)methyl]-7-imidazol-1-yl-5-propan-2-yltriazolo[4,5-d]pyrimidine
CID 5017475
3-[[5-[difluoro(phenyl)methyl]-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 138602894

Frequently Asked Questions

What is the IUPAC name of 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine (CID 150363668) is 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine is CCCCc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3N=C=S)c2n1.
What is the InChIKey of 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is GWFYFEUKFVNUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7S/c1-2-3-8-16-24-18(28-10-9-20(21,22)12-28)17-19(25-16)29(27-26-17)11-14-6-4-5-7-15(14)23-13-30/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine?
5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 429.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 150363668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).