1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone

C19H20N4OS — CID 1269500

IUPAC1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnn(-c3ccccc3)n2)c1C
InChIInChI=1S/C19H20N4OS/c1-12-10-13(2)18(15(4)24)14(3)17(12)11-25-19-20-22-23(21-19)16-8-6-5-7-9-16/h5-10H,11H2,1-4H3
InChIKeyJVOFXAVCTQHJEP-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.08
Rot. Bonds5

About 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone

1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 1269500) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID1269500
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnn(-c3ccccc3)n2)c1C
InChIInChI=1S/C19H20N4OS/c1-12-10-13(2)18(15(4)24)14(3)17(12)11-25-19-20-22-23(21-19)16-8-6-5-7-9-16/h5-10H,11H2,1-4H3
InChIKeyJVOFXAVCTQHJEP-UHFFFAOYSA-N
XLogP4.08
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one
CID 57080774
1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 38134971
1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone
CID 47096364
N-tert-butyl-2-(2-phenyltetrazol-5-yl)sulfanylacetamide
CID 576255
(E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1306865
1-[3-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 37253055
5-octylsulfanyl-2-phenyltetrazole
CID 169445007
2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 7762328
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-N-(cyclopropylmethyl)acetamide
CID 60541733
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
CID 31626050
1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone
CID 71881523
4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide
CID 46632740

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone (CID 1269500) is 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone is CC(=O)c1c(C)cc(C)c(CSc2nnn(-c3ccccc3)n2)c1C.
What is the InChIKey of 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is JVOFXAVCTQHJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-10-13(2)18(15(4)24)14(3)17(12)11-25-19-20-22-23(21-19)16-8-6-5-7-9-16/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone?
1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 352.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 1269500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).