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

C21H17N5OS — CID 53301639

IUPAC3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1Cc1cccs1
InChIInChI=1S/C21H17N5OS/c27-21-18-11-5-4-10-17(18)19(25(21)14-16-9-6-12-28-16)20-22-23-24-26(20)13-15-7-2-1-3-8-15/h1-12,19H,13-14H2
InChIKeyTZMQILNHVRICEK-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.53
Rot. Bonds5

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

3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 53301639) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
PubChem CID53301639
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1Cc1cccs1
InChIInChI=1S/C21H17N5OS/c27-21-18-11-5-4-10-17(18)19(25(21)14-16-9-6-12-28-16)20-22-23-24-26(20)13-15-7-2-1-3-8-15/h1-12,19H,13-14H2
InChIKeyTZMQILNHVRICEK-UHFFFAOYSA-N
XLogP3.53
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one (CID 53301639) is 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1Cc1cccs1.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is TZMQILNHVRICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c27-21-18-11-5-4-10-17(18)19(25(21)14-16-9-6-12-28-16)20-22-23-24-26(20)13-15-7-2-1-3-8-15/h1-12,19H,13-14H2.
What are the key properties of 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 387.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 53301639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).