7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine

C20H22N12 — CID 121320473

IUPAC7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1nnnc1Cn1nnc2c(-c3cnnn3Cc3ccccc3)nc(C(C)(C)C)nc21
InChIInChI=1S/C20H22N12/c1-20(2,3)19-22-16(14-10-21-27-31(14)11-13-8-6-5-7-9-13)17-18(23-19)32(28-25-17)12-15-24-26-29-30(15)4/h5-10H,11-12H2,1-4H3
InChIKeyGWQPXSJJTHYWDK-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.40
Rot. Bonds5

About 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine

7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 121320473) has the molecular formula C20H22N12 and a molecular weight of 430.48 g/mol. Its IUPAC name is 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID121320473
Molecular FormulaC20H22N12
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1nnnc1Cn1nnc2c(-c3cnnn3Cc3ccccc3)nc(C(C)(C)C)nc21
InChIInChI=1S/C20H22N12/c1-20(2,3)19-22-16(14-10-21-27-31(14)11-13-8-6-5-7-9-13)17-18(23-19)32(28-25-17)12-15-24-26-29-30(15)4/h5-10H,11-12H2,1-4H3
InChIKeyGWQPXSJJTHYWDK-UHFFFAOYSA-N
XLogP1.40
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320519
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
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-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
CID 121320655
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
5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320493
1-[(3-methylphenyl)methyl]-5-phenyltriazole
CID 14612081
2-(3-benzyltriazol-4-yl)propan-2-ol
CID 11687175
1-benzyl-5-(2-chlorophenyl)triazole
CID 102338110
3-benzyl-5-chlorotriazolo[4,5-d]pyrimidin-7-amine
CID 124908742
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155

Frequently Asked Questions

What is the IUPAC name of 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine (CID 121320473) is 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine is Cn1nnnc1Cn1nnc2c(-c3cnnn3Cc3ccccc3)nc(C(C)(C)C)nc21.
What is the InChIKey of 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is GWQPXSJJTHYWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N12/c1-20(2,3)19-22-16(14-10-21-27-31(14)11-13-8-6-5-7-9-13)17-18(23-19)32(28-25-17)12-15-24-26-29-30(15)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 430.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).