2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

C20H21N5O — CID 53301654

IUPAC2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2C(C)C)cc1
InChIInChI=1S/C20H21N5O/c1-13(2)25-19(21-22-23-25)18-16-6-4-5-7-17(16)20(26)24(18)12-15-10-8-14(3)9-11-15/h4-11,13,18H,12H2,1-3H3
InChIKeyCJZCPHPPYKDQIB-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.31
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (PubChem CID 53301654) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
PubChem CID53301654
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2C(C)C)cc1
InChIInChI=1S/C20H21N5O/c1-13(2)25-19(21-22-23-25)18-16-6-4-5-7-17(16)20(26)24(18)12-15-10-8-14(3)9-11-15/h4-11,13,18H,12H2,1-3H3
InChIKeyCJZCPHPPYKDQIB-UHFFFAOYSA-N
XLogP3.31
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (CID 53301654) is 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is Cc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2C(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is CJZCPHPPYKDQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13(2)25-19(21-22-23-25)18-16-6-4-5-7-17(16)20(26)24(18)12-15-10-8-14(3)9-11-15/h4-11,13,18H,12H2,1-3H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 53301654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).