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

C14H17N11 — CID 121320513

IUPAC5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nnnc1Cn1nnc2c(-c3ccn[nH]3)nc(C(C)(C)C)nc21
InChIInChI=1S/C14H17N11/c1-14(2,3)13-16-10(8-5-6-15-18-8)11-12(17-13)25(22-20-11)7-9-19-21-23-24(9)4/h5-6H,7H2,1-4H3,(H,15,18)
InChIKeyRGRMWMNVIIZGJM-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.48
Rot. Bonds3

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

5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine (PubChem CID 121320513) has the molecular formula C14H17N11 and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine
PubChem CID121320513
Molecular FormulaC14H17N11
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nnnc1Cn1nnc2c(-c3ccn[nH]3)nc(C(C)(C)C)nc21
InChIInChI=1S/C14H17N11/c1-14(2,3)13-16-10(8-5-6-15-18-8)11-12(17-13)25(22-20-11)7-9-19-21-23-24(9)4/h5-6H,7H2,1-4H3,(H,15,18)
InChIKeyRGRMWMNVIIZGJM-UHFFFAOYSA-N
XLogP0.48
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine (CID 121320513) is 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine is Cn1nnnc1Cn1nnc2c(-c3ccn[nH]3)nc(C(C)(C)C)nc21.
What is the InChIKey of 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is RGRMWMNVIIZGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N11/c1-14(2,3)13-16-10(8-5-6-15-18-8)11-12(17-13)25(22-20-11)7-9-19-21-23-24(9)4/h5-6H,7H2,1-4H3,(H,15,18).
What are the key properties of 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 339.37 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).