1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine

C10H12BrN5S — CID 114062032

IUPAC1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Sc1nnnn1C
InChIInChI=1S/C10H12BrN5S/c1-12-6-7-5-8(11)3-4-9(7)17-10-13-14-15-16(10)2/h3-5,12H,6H2,1-2H3
InChIKeyVEVKHAQOTBIHDX-UHFFFAOYSA-N
MW314.21 g/mol
LogP1.84
Rot. Bonds4

About 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine

1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine (PubChem CID 114062032) has the molecular formula C10H12BrN5S and a molecular weight of 314.21 g/mol. Its IUPAC name is 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
PubChem CID114062032
Molecular FormulaC10H12BrN5S
Molecular Weight314.21 g/mol
Exact Mass313.00
IUPAC Name1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Sc1nnnn1C
InChIInChI=1S/C10H12BrN5S/c1-12-6-7-5-8(11)3-4-9(7)17-10-13-14-15-16(10)2/h3-5,12H,6H2,1-2H3
InChIKeyVEVKHAQOTBIHDX-UHFFFAOYSA-N
XLogP1.84
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine (CID 114062032) is 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1Sc1nnnn1C.
What is the InChIKey of 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine?
The InChIKey is VEVKHAQOTBIHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5S/c1-12-6-7-5-8(11)3-4-9(7)17-10-13-14-15-16(10)2/h3-5,12H,6H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine?
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine has a molecular weight of 314.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine is sourced from PubChem (CID 114062032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).