1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole

C13H16N8 — CID 171317663

IUPAC1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole
SMILESCC(C)(C)n1nnnc1Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H16N8/c1-13(2,3)21-11(14-17-19-21)9-20-16-12(15-18-20)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyZDCPTMIAMYQBER-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.13
Rot. Bonds3

About 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole

1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole (PubChem CID 171317663) has the molecular formula C13H16N8 and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole.

Molecular Properties

Compound Name1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole
PubChem CID171317663
Molecular FormulaC13H16N8
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole
SMILESCC(C)(C)n1nnnc1Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H16N8/c1-13(2,3)21-11(14-17-19-21)9-20-16-12(15-18-20)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyZDCPTMIAMYQBER-UHFFFAOYSA-N
XLogP1.13
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole
CID 171317665
2-methyl-4-(5-phenyltetrazol-2-yl)butan-2-ol
CID 79173649
2-[(5-phenyltetrazol-2-yl)methyl]pyridine
CID 134010962
4-ethyl-3-[(5-phenyltetrazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 859976
[3-[(5-phenyltetrazol-2-yl)methyl]furan-2-yl]methanamine
CID 62448659
5-[(5-phenyltetrazol-2-yl)methyl]thiophen-2-amine
CID 124530595
2-[(4,5-dimethoxy-2-methylphenyl)methyl]-5-phenyltetrazole
CID 7278075
3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline
CID 63747473
[3-methyl-5-[(5-phenyltetrazol-2-yl)methyl]furan-2-yl]methanamine
CID 62449218
2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole
CID 47772330
5-(4-methylphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]tetrazole
CID 7465761
3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline
CID 103350064

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole?
The IUPAC name of 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole (CID 171317663) is 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole.
What is the SMILES notation for 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole?
The canonical SMILES for 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole is CC(C)(C)n1nnnc1Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole?
The InChIKey is ZDCPTMIAMYQBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N8/c1-13(2,3)21-11(14-17-19-21)9-20-16-12(15-18-20)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole?
1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole has a molecular weight of 284.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole is sourced from PubChem (CID 171317663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).