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

C18H18N4OS — CID 829105

IUPAC2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18N4OS/c1-12-5-8-15(9-6-12)17(23)11-24-18-19-20-21-22(18)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3
InChIKeyPXQNTVIPDCNVGS-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.56
Rot. Bonds5

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

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone (PubChem CID 829105) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
PubChem CID829105
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18N4OS/c1-12-5-8-15(9-6-12)17(23)11-24-18-19-20-21-22(18)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3
InChIKeyPXQNTVIPDCNVGS-UHFFFAOYSA-N
XLogP3.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 71692721
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
1-(3,4-dimethoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2485459
1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone (CID 829105) is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The InChIKey is PXQNTVIPDCNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-5-8-15(9-6-12)17(23)11-24-18-19-20-21-22(18)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone?
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 829105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).