2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

C19H18N4OS — CID 2810452

IUPAC2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESCc1cc(C)c(-n2nnnc2SC2Cc3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H18N4OS/c1-11-8-12(2)17(13(3)9-11)23-19(20-21-22-23)25-16-10-14-6-4-5-7-15(14)18(16)24/h4-9,16H,10H2,1-3H3
InChIKeyVERZUKRHKBWQTC-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.49
Rot. Bonds3

About 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (PubChem CID 2810452) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
PubChem CID2810452
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESCc1cc(C)c(-n2nnnc2SC2Cc3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H18N4OS/c1-11-8-12(2)17(13(3)9-11)23-19(20-21-22-23)25-16-10-14-6-4-5-7-15(14)18(16)24/h4-9,16H,10H2,1-3H3
InChIKeyVERZUKRHKBWQTC-UHFFFAOYSA-N
XLogP3.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (CID 2810452) is 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is Cc1cc(C)c(-n2nnnc2SC2Cc3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is VERZUKRHKBWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-11-8-12(2)17(13(3)9-11)23-19(20-21-22-23)25-16-10-14-6-4-5-7-15(14)18(16)24/h4-9,16H,10H2,1-3H3.
What are the key properties of 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 350.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 2810452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).