1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C12H14N4OS — CID 1147151

IUPAC1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nnnn2C)cc1C
InChIInChI=1S/C12H14N4OS/c1-8-4-5-10(6-9(8)2)11(17)7-18-12-13-14-15-16(12)3/h4-6H,7H2,1-3H3
InChIKeyINFJWASYBBIARZ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.80
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 1147151) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID1147151
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nnnn2C)cc1C
InChIInChI=1S/C12H14N4OS/c1-8-4-5-10(6-9(8)2)11(17)7-18-12-13-14-15-16(12)3/h4-6H,7H2,1-3H3
InChIKeyINFJWASYBBIARZ-UHFFFAOYSA-N
XLogP1.80
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone
CID 1452321
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 7661485
2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 8021902
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7576906
N-[(3,4-dimethylphenyl)carbamoyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9445190
1-(3,4-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78764333
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-(3,4-dimethylphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6413385
1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 31095489
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 1147151) is 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1ccc(C(=O)CSc2nnnn2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is INFJWASYBBIARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-4-5-10(6-9(8)2)11(17)7-18-12-13-14-15-16(12)3/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 262.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1147151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).