2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

C18H24N4O2S — CID 51259176

IUPAC2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Sc2nnnn2CC2CCCO2)cc1C
InChIInChI=1S/C18H24N4O2S/c1-11-8-13(3)16(9-12(11)2)17(23)14(4)25-18-19-20-21-22(18)10-15-6-5-7-24-15/h8-9,14-15H,5-7,10H2,1-4H3
InChIKeyWLAIZQSHDNNICH-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.14
Rot. Bonds6

About 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 51259176) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID51259176
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)Sc2nnnn2CC2CCCO2)cc1C
InChIInChI=1S/C18H24N4O2S/c1-11-8-13(3)16(9-12(11)2)17(23)14(4)25-18-19-20-21-22(18)10-15-6-5-7-24-15/h8-9,14-15H,5-7,10H2,1-4H3
InChIKeyWLAIZQSHDNNICH-UHFFFAOYSA-N
XLogP3.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-1-(1H-indol-3-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
CID 9452468
(2R)-N-cyclopropyl-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388416
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
CID 41118197
N-tert-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259252
(2R)-N-(methylcarbamoyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388385
N-(3-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259127
N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640555
(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 30603410
N-(4-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640350
N-benzyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640571
1-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 17398260
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9452665

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (CID 51259176) is 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)C(C)Sc2nnnn2CC2CCCO2)cc1C.
What is the InChIKey of 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is WLAIZQSHDNNICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-11-8-13(3)16(9-12(11)2)17(23)14(4)25-18-19-20-21-22(18)10-15-6-5-7-24-15/h8-9,14-15H,5-7,10H2,1-4H3.
What are the key properties of 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 360.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 51259176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).