2-tert-butyl-5-phenyltetrazole;propanoic acid

C14H20N4O2 — CID 70399498

IUPAC2-tert-butyl-5-phenyltetrazole;propanoic acid
SMILESCC(C)(C)n1nnc(-c2ccccc2)n1.CCC(=O)O
InChIInChI=1S/C11H14N4.C3H6O2/c1-11(2,3)15-13-10(12-14-15)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H2,1H3,(H,4,5)
InChIKeyKUFAGKPLEWNYIV-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.58
Rot. Bonds2

About 2-tert-butyl-5-phenyltetrazole;propanoic acid

2-tert-butyl-5-phenyltetrazole;propanoic acid (PubChem CID 70399498) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-tert-butyl-5-phenyltetrazole;propanoic acid.

Molecular Properties

Compound Name2-tert-butyl-5-phenyltetrazole;propanoic acid
PubChem CID70399498
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-tert-butyl-5-phenyltetrazole;propanoic acid
SMILESCC(C)(C)n1nnc(-c2ccccc2)n1.CCC(=O)O
InChIInChI=1S/C11H14N4.C3H6O2/c1-11(2,3)15-13-10(12-14-15)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H2,1H3,(H,4,5)
InChIKeyKUFAGKPLEWNYIV-UHFFFAOYSA-N
XLogP2.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoic acid
CID 14888730
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
[4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid
CID 11390931
(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid
CID 59894530
2-ethyl-4-(5-phenyltetrazol-2-yl)but-2-enoic acid
CID 77100726
2-(5-phenyltetrazol-2-yl)butanehydrazide
CID 63573923
2-methyl-4-(5-phenyltetrazol-2-yl)butan-2-ol
CID 79173649
2-methyl-2-[methyl-[2-(5-phenyltetrazol-2-yl)acetyl]amino]propanoic acid
CID 119200437
methyl 2-ethyl-4-(5-phenyltetrazol-2-yl)but-2-enoate
CID 77100727
2-(5-phenyltetrazol-2-yl)pentanehydrazide
CID 83048205
methyl 3-(5-phenyltetrazol-2-yl)butanoate
CID 43536415

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-phenyltetrazole;propanoic acid?
The IUPAC name of 2-tert-butyl-5-phenyltetrazole;propanoic acid (CID 70399498) is 2-tert-butyl-5-phenyltetrazole;propanoic acid.
What is the SMILES notation for 2-tert-butyl-5-phenyltetrazole;propanoic acid?
The canonical SMILES for 2-tert-butyl-5-phenyltetrazole;propanoic acid is CC(C)(C)n1nnc(-c2ccccc2)n1.CCC(=O)O.
What is the InChIKey of 2-tert-butyl-5-phenyltetrazole;propanoic acid?
The InChIKey is KUFAGKPLEWNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4.C3H6O2/c1-11(2,3)15-13-10(12-14-15)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H2,1H3,(H,4,5).
What are the key properties of 2-tert-butyl-5-phenyltetrazole;propanoic acid?
2-tert-butyl-5-phenyltetrazole;propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-phenyltetrazole;propanoic acid is sourced from PubChem (CID 70399498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).