4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole

C11H5N13OS — CID 91140109

IUPAC4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole
SMILESc1nc(-c2cn[nH]n2)c(-c2nn[nH]n2)c(-c2nnoc2-c2csnn2)n1
InChIInChI=1S/C11H5N13OS/c1-4(15-20-14-1)7-6(11-18-21-22-19-11)8(13-3-12-7)9-10(25-23-17-9)5-2-26-24-16-5/h1-3H,(H,14,15,20)(H,18,19,21,22)
InChIKeyKZVHBJQINVJMBJ-UHFFFAOYSA-N
MW367.32 g/mol
LogP0.01
Rot. Bonds4

About 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole

4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole (PubChem CID 91140109) has the molecular formula C11H5N13OS and a molecular weight of 367.32 g/mol. Its IUPAC name is 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole.

Molecular Properties

Compound Name4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole
PubChem CID91140109
Molecular FormulaC11H5N13OS
Molecular Weight367.32 g/mol
Exact Mass367.05
IUPAC Name4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole
SMILESc1nc(-c2cn[nH]n2)c(-c2nn[nH]n2)c(-c2nnoc2-c2csnn2)n1
InChIInChI=1S/C11H5N13OS/c1-4(15-20-14-1)7-6(11-18-21-22-19-11)8(13-3-12-7)9-10(25-23-17-9)5-2-26-24-16-5/h1-3H,(H,14,15,20)(H,18,19,21,22)
InChIKeyKZVHBJQINVJMBJ-UHFFFAOYSA-N
XLogP0.01
TPSA186.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.32
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[5-[4-(1H-imidazol-2-yl)-1H-pyrazol-5-yl]-2H-triazol-4-yl]-5-[5-(1-pyridin-2-yltetrazol-5-yl)thiadiazol-4-yl]oxadiazole
CID 137099320

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole?
The IUPAC name of 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole (CID 91140109) is 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole.
What is the SMILES notation for 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole?
The canonical SMILES for 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole is c1nc(-c2cn[nH]n2)c(-c2nn[nH]n2)c(-c2nnoc2-c2csnn2)n1.
What is the InChIKey of 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole?
The InChIKey is KZVHBJQINVJMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N13OS/c1-4(15-20-14-1)7-6(11-18-21-22-19-11)8(13-3-12-7)9-10(25-23-17-9)5-2-26-24-16-5/h1-3H,(H,14,15,20)(H,18,19,21,22).
What are the key properties of 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole?
4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole has a molecular weight of 367.32 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2H-tetrazol-5-yl)-6-(2H-triazol-4-yl)pyrimidin-4-yl]-5-(thiadiazol-4-yl)oxadiazole is sourced from PubChem (CID 91140109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).