1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole

C12H19N7 — CID 154865716

IUPAC1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)(C)n1nnnc1Cn1nnc2c1CCCC2
InChIInChI=1S/C12H19N7/c1-12(2,3)19-11(14-15-17-19)8-18-10-7-5-4-6-9(10)13-16-18/h4-8H2,1-3H3
InChIKeyHPVUDGJPQRWYLL-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.95
Rot. Bonds2

About 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole

1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 154865716) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole
PubChem CID154865716
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)(C)n1nnnc1Cn1nnc2c1CCCC2
InChIInChI=1S/C12H19N7/c1-12(2,3)19-11(14-15-17-19)8-18-10-7-5-4-6-9(10)13-16-18/h4-8H2,1-3H3
InChIKeyHPVUDGJPQRWYLL-UHFFFAOYSA-N
XLogP0.95
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole (CID 154865716) is 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole is CC(C)(C)n1nnnc1Cn1nnc2c1CCCC2.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is HPVUDGJPQRWYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-12(2,3)19-11(14-15-17-19)8-18-10-7-5-4-6-9(10)13-16-18/h4-8H2,1-3H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole?
1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 261.33 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 154865716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).