1-(2-aminobutyl)-4-phenyltetrazol-5-one

C11H15N5O — CID 23607800

IUPAC1-(2-aminobutyl)-4-phenyltetrazol-5-one
SMILESCCC(N)Cn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C11H15N5O/c1-2-9(12)8-15-11(17)16(14-13-15)10-6-4-3-5-7-10/h3-7,9H,2,8,12H2,1H3
InChIKeyDHTTXCVWSJHVKU-UHFFFAOYSA-N
MW233.28 g/mol
LogP0.17
Rot. Bonds4

About 1-(2-aminobutyl)-4-phenyltetrazol-5-one

1-(2-aminobutyl)-4-phenyltetrazol-5-one (PubChem CID 23607800) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 1-(2-aminobutyl)-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-(2-aminobutyl)-4-phenyltetrazol-5-one
PubChem CID23607800
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name1-(2-aminobutyl)-4-phenyltetrazol-5-one
SMILESCCC(N)Cn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C11H15N5O/c1-2-9(12)8-15-11(17)16(14-13-15)10-6-4-3-5-7-10/h3-7,9H,2,8,12H2,1H3
InChIKeyDHTTXCVWSJHVKU-UHFFFAOYSA-N
XLogP0.17
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobutyl)-4-phenyltetrazol-5-one?
The IUPAC name of 1-(2-aminobutyl)-4-phenyltetrazol-5-one (CID 23607800) is 1-(2-aminobutyl)-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-(2-aminobutyl)-4-phenyltetrazol-5-one?
The canonical SMILES for 1-(2-aminobutyl)-4-phenyltetrazol-5-one is CCC(N)Cn1nnn(-c2ccccc2)c1=O.
What is the InChIKey of 1-(2-aminobutyl)-4-phenyltetrazol-5-one?
The InChIKey is DHTTXCVWSJHVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-2-9(12)8-15-11(17)16(14-13-15)10-6-4-3-5-7-10/h3-7,9H,2,8,12H2,1H3.
What are the key properties of 1-(2-aminobutyl)-4-phenyltetrazol-5-one?
1-(2-aminobutyl)-4-phenyltetrazol-5-one has a molecular weight of 233.28 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutyl)-4-phenyltetrazol-5-one is sourced from PubChem (CID 23607800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).