1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine

C13H17BrN4S — CID 66056088

IUPAC1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCCn1ncnc1CC(N)CSc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN4S/c1-2-18-13(16-9-17-18)7-11(15)8-19-12-5-3-10(14)4-6-12/h3-6,9,11H,2,7-8,15H2,1H3
InChIKeyIZPBKSQSWRCKLN-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.72
Rot. Bonds6

About 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine

1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine (PubChem CID 66056088) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
PubChem CID66056088
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCCn1ncnc1CC(N)CSc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN4S/c1-2-18-13(16-9-17-18)7-11(15)8-19-12-5-3-10(14)4-6-12/h3-6,9,11H,2,7-8,15H2,1H3
InChIKeyIZPBKSQSWRCKLN-UHFFFAOYSA-N
XLogP2.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine (CID 66056088) is 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine is CCn1ncnc1CC(N)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The InChIKey is IZPBKSQSWRCKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-2-18-13(16-9-17-18)7-11(15)8-19-12-5-3-10(14)4-6-12/h3-6,9,11H,2,7-8,15H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine has a molecular weight of 341.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine is sourced from PubChem (CID 66056088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).