2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane

C32H46N18Si2 — CID 158293685

IUPAC2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane
SMILESCn1nnnc1Cn1nc2nc(C(C)(C)C)nc(C#C[Si](C)(C)C)c2n1.Cn1nnnc1Cn1nnc2c(C#C[Si](C)(C)C)nc(C(C)(C)C)nc21
InChIInChI=1S/2C16H23N9Si/c1-16(2,3)15-17-11(8-9-26(5,6)7)13-14(18-15)25(22-20-13)10-12-19-21-23-24(12)4;1-16(2,3)15-17-11(8-9-26(5,6)7)13-14(18-15)21-25(20-13)10-12-19-22-23-24(12)4/h2*10H2,1-7H3
InChIKeyGLQRUDCKLJFRIM-UHFFFAOYSA-N
MW739.02 g/mol
LogP2.64
Rot. Bonds4

About 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane

2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane (PubChem CID 158293685) has the molecular formula C32H46N18Si2 and a molecular weight of 739.02 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane
PubChem CID158293685
Molecular FormulaC32H46N18Si2
Molecular Weight739.02 g/mol
Exact Mass738.37
IUPAC Name2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane
SMILESCn1nnnc1Cn1nc2nc(C(C)(C)C)nc(C#C[Si](C)(C)C)c2n1.Cn1nnnc1Cn1nnc2c(C#C[Si](C)(C)C)nc(C(C)(C)C)nc21
InChIInChI=1S/2C16H23N9Si/c1-16(2,3)15-17-11(8-9-26(5,6)7)13-14(18-15)25(22-20-13)10-12-19-21-23-24(12)4;1-16(2,3)15-17-11(8-9-26(5,6)7)13-14(18-15)21-25(20-13)10-12-19-22-23-24(12)4/h2*10H2,1-7H3
InChIKeyGLQRUDCKLJFRIM-UHFFFAOYSA-N
XLogP2.64
TPSA200.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane with MolForge

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Related Compounds

7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
CID 121320473
5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71576109
5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 86683348
3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320519
3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 121320506
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 71576184
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
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 86683364
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3228185
5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320493

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane (CID 158293685) is 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane is Cn1nnnc1Cn1nc2nc(C(C)(C)C)nc(C#C[Si](C)(C)C)c2n1.Cn1nnnc1Cn1nnc2c(C#C[Si](C)(C)C)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane?
The InChIKey is GLQRUDCKLJFRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H23N9Si/c1-16(2,3)15-17-11(8-9-26(5,6)7)13-14(18-15)25(22-20-13)10-12-19-21-23-24(12)4;1-16(2,3)15-17-11(8-9-26(5,6)7)13-14(18-15)21-25(20-13)10-12-19-22-23-24(12)4/h2*10H2,1-7H3.
What are the key properties of 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane?
2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane has a molecular weight of 739.02 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane;2-[5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 158293685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).