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

C13H16BrN5S — CID 63818433

IUPAC1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C13H16BrN5S/c1-8(15)6-9-2-3-10(14)7-12(9)20-13-16-17-18-19(13)11-4-5-11/h2-3,7-8,11H,4-6,15H2,1H3
InChIKeyTWNMRKJWSSIONA-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.81
Rot. Bonds5

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

1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine (PubChem CID 63818433) has the molecular formula C13H16BrN5S and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine
PubChem CID63818433
Molecular FormulaC13H16BrN5S
Molecular Weight354.28 g/mol
Exact Mass353.03
IUPAC Name1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C13H16BrN5S/c1-8(15)6-9-2-3-10(14)7-12(9)20-13-16-17-18-19(13)11-4-5-11/h2-3,7-8,11H,4-6,15H2,1H3
InChIKeyTWNMRKJWSSIONA-UHFFFAOYSA-N
XLogP2.81
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
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]propan-2-amine?
The IUPAC name of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine (CID 63818433) is 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine is CC(N)Cc1ccc(Br)cc1Sc1nnnn1C1CC1.
What is the InChIKey of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine?
The InChIKey is TWNMRKJWSSIONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5S/c1-8(15)6-9-2-3-10(14)7-12(9)20-13-16-17-18-19(13)11-4-5-11/h2-3,7-8,11H,4-6,15H2,1H3.
What are the key properties of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine?
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine has a molecular weight of 354.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 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]propan-2-amine is sourced from PubChem (CID 63818433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).