1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone

C12H11BrN4OS — CID 82972461

IUPAC1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C12H11BrN4OS/c1-7(18)10-5-2-8(13)6-11(10)19-12-14-15-16-17(12)9-3-4-9/h2,5-6,9H,3-4H2,1H3
InChIKeyPJVSMBORLQVFDA-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.12
Rot. Bonds4

About 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone

1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone (PubChem CID 82972461) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
PubChem CID82972461
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C12H11BrN4OS/c1-7(18)10-5-2-8(13)6-11(10)19-12-14-15-16-17(12)9-3-4-9/h2,5-6,9H,3-4H2,1H3
InChIKeyPJVSMBORLQVFDA-UHFFFAOYSA-N
XLogP3.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone (CID 82972461) is 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Br)cc1Sc1nnnn1C1CC1.
What is the InChIKey of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone?
The InChIKey is PJVSMBORLQVFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-7(18)10-5-2-8(13)6-11(10)19-12-14-15-16-17(12)9-3-4-9/h2,5-6,9H,3-4H2,1H3.
What are the key properties of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone?
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone has a molecular weight of 339.22 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 82972461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).