2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole

C13H15N5S — CID 47770852

IUPAC2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole
SMILESCC(C)(C)c1nnnn1Cc1nc2ccccc2s1
InChIInChI=1S/C13H15N5S/c1-13(2,3)12-15-16-17-18(12)8-11-14-9-6-4-5-7-10(9)19-11/h4-7H,8H2,1-3H3
InChIKeyVZKHVZJJNZJEKU-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.63
Rot. Bonds2

About 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole

2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole (PubChem CID 47770852) has the molecular formula C13H15N5S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole
PubChem CID47770852
Molecular FormulaC13H15N5S
Molecular Weight273.36 g/mol
Exact Mass273.10
IUPAC Name2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole
SMILESCC(C)(C)c1nnnn1Cc1nc2ccccc2s1
InChIInChI=1S/C13H15N5S/c1-13(2,3)12-15-16-17-18(12)8-11-14-9-6-4-5-7-10(9)19-11/h4-7H,8H2,1-3H3
InChIKeyVZKHVZJJNZJEKU-UHFFFAOYSA-N
XLogP2.63
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-1,3-benzothiazole
CID 123878265
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
CID 103105747
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine
CID 104632145
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-(1,3-benzothiazol-2-ylmethyl)-5-(propylamino)pyridazin-3-one
CID 103220168
3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one
CID 157185275
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole (CID 47770852) is 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole is CC(C)(C)c1nnnn1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is VZKHVZJJNZJEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-13(2,3)12-15-16-17-18(12)8-11-14-9-6-4-5-7-10(9)19-11/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole?
2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 273.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 47770852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).