2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

C18H18N4O2S — CID 7661551

IUPAC2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-4-7-15(10-13(12)2)22-18(19-20-21-22)25-11-17(23)14-5-8-16(24-3)9-6-14/h4-10H,11H2,1-3H3
InChIKeyZZOPRYKMLVGIAY-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.26
Rot. Bonds6

About 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (PubChem CID 7661551) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
PubChem CID7661551
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-4-7-15(10-13(12)2)22-18(19-20-21-22)25-11-17(23)14-5-8-16(24-3)9-6-14/h4-10H,11H2,1-3H3
InChIKeyZZOPRYKMLVGIAY-UHFFFAOYSA-N
XLogP3.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 7661485
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7576906
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163976367
1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone
CID 1452321
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 43811910
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 175768430
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (CID 7661551) is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnnn2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is ZZOPRYKMLVGIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-4-7-15(10-13(12)2)22-18(19-20-21-22)25-11-17(23)14-5-8-16(24-3)9-6-14/h4-10H,11H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 354.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 7661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).