1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C19H20N4OS — CID 7757146

IUPAC1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCC[C@@H](C)c1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C19H20N4OS/c1-3-14(2)15-9-11-16(12-10-15)18(24)13-25-19-20-21-22-23(19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyLORXGLMJPCEXNA-CQSZACIVSA-N
MW352.46 g/mol
LogP4.15
Rot. Bonds7

About 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 7757146) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID7757146
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCC[C@@H](C)c1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C19H20N4OS/c1-3-14(2)15-9-11-16(12-10-15)18(24)13-25-19-20-21-22-23(19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyLORXGLMJPCEXNA-CQSZACIVSA-N
XLogP4.15
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 60563837
N-[4-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7713643
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propylphenyl)ethanone
CID 9407655
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757116
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 7757146) is 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is CC[C@@H](C)c1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is LORXGLMJPCEXNA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-3-14(2)15-9-11-16(12-10-15)18(24)13-25-19-20-21-22-23(19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 352.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 7757146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).