2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone

C18H18N4OS — CID 1383770

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1C
InChIInChI=1S/C18H18N4OS/c1-13-8-9-16(10-14(13)2)17(23)12-24-18-19-20-21-22(18)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyDJGKCNOSHVDMJG-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.31
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone (PubChem CID 1383770) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone
PubChem CID1383770
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1C
InChIInChI=1S/C18H18N4OS/c1-13-8-9-16(10-14(13)2)17(23)12-24-18-19-20-21-22(18)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyDJGKCNOSHVDMJG-UHFFFAOYSA-N
XLogP3.31
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Benzyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3231631
1-(2,4-Dimethyl-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 864275
1-(2,4-Dimethyl-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452339
1-(2,5-Dimethyl-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452340
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-1-(3,4-dimethyl-phenyl)-ethanone
CID 653568
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-phenyl-ethanone
CID 656235
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-p-tolyl-ethanone
CID 864274
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone
CID 1383769
1-Phenyl-2-(1-propyltetrazol-5-yl)sulfanylethanone
CID 3212926
1-(2,4-dimethylphenyl)-2-((1-(m-tolyl)-1H-tetrazol-5-yl)thio)ethanone
CID 4415406
Cambridge id 5925937
CID 877375
1-(3,4-dimethylphenyl)-2-((1-phenyl-1H-tetrazol-5-yl)thio)ethanone
CID 972370

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone (CID 1383770) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1C.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is DJGKCNOSHVDMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-8-9-16(10-14(13)2)17(23)12-24-18-19-20-21-22(18)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 1383770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).