3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one

C21H23N5O — CID 53301684

IUPAC3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCC(C)CCN1C(=O)c2ccccc2C1c1nnnn1Cc1ccccc1
InChIInChI=1S/C21H23N5O/c1-15(2)12-13-25-19(17-10-6-7-11-18(17)21(25)27)20-22-23-24-26(20)14-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3
InChIKeyKRVAGPHIHIAUNV-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.31
Rot. Bonds6

About 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one

3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one (PubChem CID 53301684) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one
PubChem CID53301684
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCC(C)CCN1C(=O)c2ccccc2C1c1nnnn1Cc1ccccc1
InChIInChI=1S/C21H23N5O/c1-15(2)12-13-25-19(17-10-6-7-11-18(17)21(25)27)20-22-23-24-26(20)14-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3
InChIKeyKRVAGPHIHIAUNV-UHFFFAOYSA-N
XLogP3.31
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one (CID 53301684) is 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one is CC(C)CCN1C(=O)c2ccccc2C1c1nnnn1Cc1ccccc1.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one?
The InChIKey is KRVAGPHIHIAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15(2)12-13-25-19(17-10-6-7-11-18(17)21(25)27)20-22-23-24-26(20)14-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one is sourced from PubChem (CID 53301684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).