2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline

C10H12BrN5S — CID 62577280

IUPAC2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
SMILESCn1nnnc1SCCNc1ccccc1Br
InChIInChI=1S/C10H12BrN5S/c1-16-10(13-14-15-16)17-7-6-12-9-5-3-2-4-8(9)11/h2-5,12H,6-7H2,1H3
InChIKeyNVALHJRBQMKJSX-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.18
Rot. Bonds5

About 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline

2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline (PubChem CID 62577280) has the molecular formula C10H12BrN5S and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
PubChem CID62577280
Molecular FormulaC10H12BrN5S
Molecular Weight314.21 g/mol
Exact Mass313.00
IUPAC Name2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
SMILESCn1nnnc1SCCNc1ccccc1Br
InChIInChI=1S/C10H12BrN5S/c1-16-10(13-14-15-16)17-7-6-12-9-5-3-2-4-8(9)11/h2-5,12H,6-7H2,1H3
InChIKeyNVALHJRBQMKJSX-UHFFFAOYSA-N
XLogP2.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline (CID 62577280) is 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline is Cn1nnnc1SCCNc1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline?
The InChIKey is NVALHJRBQMKJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5S/c1-16-10(13-14-15-16)17-7-6-12-9-5-3-2-4-8(9)11/h2-5,12H,6-7H2,1H3.
What are the key properties of 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline?
2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline has a molecular weight of 314.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62577280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).