1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide

C15H20N6O2S — CID 138057728

IUPAC1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)(C)n1nnc(CN2c3ccccc3N(C3CC3)S2(=O)=O)n1
InChIInChI=1S/C15H20N6O2S/c1-15(2,3)21-17-14(16-18-21)10-19-12-6-4-5-7-13(12)20(11-8-9-11)24(19,22)23/h4-7,11H,8-10H2,1-3H3
InChIKeyJFMITWSRWATHID-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.66
Rot. Bonds3

About 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 138057728) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID138057728
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)(C)n1nnc(CN2c3ccccc3N(C3CC3)S2(=O)=O)n1
InChIInChI=1S/C15H20N6O2S/c1-15(2,3)21-17-14(16-18-21)10-19-12-6-4-5-7-13(12)20(11-8-9-11)24(19,22)23/h4-7,11H,8-10H2,1-3H3
InChIKeyJFMITWSRWATHID-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 138057728) is 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide is CC(C)(C)n1nnc(CN2c3ccccc3N(C3CC3)S2(=O)=O)n1.
What is the InChIKey of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is JFMITWSRWATHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-15(2,3)21-17-14(16-18-21)10-19-12-6-4-5-7-13(12)20(11-8-9-11)24(19,22)23/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 348.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-cyclopropyl-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 138057728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).