1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine

C12H16BrN5S — CID 63819603

IUPAC1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1Sc1nnnn1C
InChIInChI=1S/C12H16BrN5S/c1-3-10(14)6-8-4-5-9(13)7-11(8)19-12-15-16-17-18(12)2/h4-5,7,10H,3,6,14H2,1-2H3
InChIKeyKVFHFAJEEBACJI-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.40
Rot. Bonds5

About 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine

1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine (PubChem CID 63819603) has the molecular formula C12H16BrN5S and a molecular weight of 342.27 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
PubChem CID63819603
Molecular FormulaC12H16BrN5S
Molecular Weight342.27 g/mol
Exact Mass341.03
IUPAC Name1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1Sc1nnnn1C
InChIInChI=1S/C12H16BrN5S/c1-3-10(14)6-8-4-5-9(13)7-11(8)19-12-15-16-17-18(12)2/h4-5,7,10H,3,6,14H2,1-2H3
InChIKeyKVFHFAJEEBACJI-UHFFFAOYSA-N
XLogP2.40
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
CID 63818099
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
CID 114062032
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine
CID 63818433
4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 137000762
N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82975688
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971679
1-(4-bromo-2-thiophen-2-ylsulfanylphenyl)butan-2-amine
CID 63835546
(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 55183177
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971678
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanol
CID 82973772
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171
1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
CID 63819127

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine (CID 63819603) is 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1ccc(Br)cc1Sc1nnnn1C.
What is the InChIKey of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
The InChIKey is KVFHFAJEEBACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5S/c1-3-10(14)6-8-4-5-9(13)7-11(8)19-12-15-16-17-18(12)2/h4-5,7,10H,3,6,14H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine has a molecular weight of 342.27 g/mol, XLogP of 2.40, 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-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 63819603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).