1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

C12H17BrN4S2 — CID 63538261

IUPAC1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)C(Sc1nnc(C)n1C)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S2/c1-4-8(14)11(9-5-6-10(13)18-9)19-12-16-15-7(2)17(12)3/h5-6,8,11H,4,14H2,1-3H3
InChIKeyXNMJWIYBRPQOOO-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.52
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (PubChem CID 63538261) has the molecular formula C12H17BrN4S2 and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
PubChem CID63538261
Molecular FormulaC12H17BrN4S2
Molecular Weight361.33 g/mol
Exact Mass360.01
IUPAC Name1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)C(Sc1nnc(C)n1C)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S2/c1-4-8(14)11(9-5-6-10(13)18-9)19-12-16-15-7(2)17(12)3/h5-6,8,11H,4,14H2,1-3H3
InChIKeyXNMJWIYBRPQOOO-UHFFFAOYSA-N
XLogP3.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (CID 63538261) is 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is CCC(N)C(Sc1nnc(C)n1C)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The InChIKey is XNMJWIYBRPQOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S2/c1-4-8(14)11(9-5-6-10(13)18-9)19-12-16-15-7(2)17(12)3/h5-6,8,11H,4,14H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine has a molecular weight of 361.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is sourced from PubChem (CID 63538261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).