[2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone

C16H19BrN4OS — CID 141046356

IUPAC[2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone
SMILESCn1nnnc1SCc1ccc(C(=O)C2CCCCC2)c(Br)c1
InChIInChI=1S/C16H19BrN4OS/c1-21-16(18-19-20-21)23-10-11-7-8-13(14(17)9-11)15(22)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyVBCMHOTWGFMFKT-UHFFFAOYSA-N
MW395.33 g/mol
LogP4.03
Rot. Bonds5

About [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone

[2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone (PubChem CID 141046356) has the molecular formula C16H19BrN4OS and a molecular weight of 395.33 g/mol. Its IUPAC name is [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone.

Molecular Properties

Compound Name[2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone
PubChem CID141046356
Molecular FormulaC16H19BrN4OS
Molecular Weight395.33 g/mol
Exact Mass394.05
IUPAC Name[2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone
SMILESCn1nnnc1SCc1ccc(C(=O)C2CCCCC2)c(Br)c1
InChIInChI=1S/C16H19BrN4OS/c1-21-16(18-19-20-21)23-10-11-7-8-13(14(17)9-11)15(22)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyVBCMHOTWGFMFKT-UHFFFAOYSA-N
XLogP4.03
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone?
The IUPAC name of [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone (CID 141046356) is [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone.
What is the SMILES notation for [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone?
The canonical SMILES for [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone is Cn1nnnc1SCc1ccc(C(=O)C2CCCCC2)c(Br)c1.
What is the InChIKey of [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone?
The InChIKey is VBCMHOTWGFMFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4OS/c1-21-16(18-19-20-21)23-10-11-7-8-13(14(17)9-11)15(22)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3.
What are the key properties of [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone?
[2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone has a molecular weight of 395.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-cyclohexylmethanone is sourced from PubChem (CID 141046356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).