2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine

C11H13BrN4S — CID 114688242

IUPAC2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine
SMILESCn1nncc1C(N)CSc1ccccc1Br
InChIInChI=1S/C11H13BrN4S/c1-16-10(6-14-15-16)9(13)7-17-11-5-3-2-4-8(11)12/h2-6,9H,7,13H2,1H3
InChIKeyAFBSMCPJFSYYOG-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.37
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine

2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine (PubChem CID 114688242) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine
PubChem CID114688242
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine
SMILESCn1nncc1C(N)CSc1ccccc1Br
InChIInChI=1S/C11H13BrN4S/c1-16-10(6-14-15-16)9(13)7-17-11-5-3-2-4-8(11)12/h2-6,9H,7,13H2,1H3
InChIKeyAFBSMCPJFSYYOG-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methyltriazol-4-yl)-3-phenylpropan-1-amine
CID 114687299
2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688224
[2-(2-methylphenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethyl]hydrazine
CID 105237364
3-methyl-1-(3-methyltriazol-4-yl)butan-1-amine
CID 114686985
3-[1-amino-2-(2-bromophenyl)sulfanylethyl]pyridin-2-amine
CID 66145426
2-(2-bromophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
CID 66144643
(2-bromo-6-fluorophenyl)-(3-methyltriazol-4-yl)methanamine
CID 114886665
1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine
CID 64613503
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688248
3-amino-3-(3-methyltriazol-4-yl)propanoic acid
CID 131049940
1-(2-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876530
2-(2-bromophenyl)sulfanyl-1-quinolin-5-ylethanamine
CID 81229156

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine (CID 114688242) is 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine is Cn1nncc1C(N)CSc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine?
The InChIKey is AFBSMCPJFSYYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-16-10(6-14-15-16)9(13)7-17-11-5-3-2-4-8(11)12/h2-6,9H,7,13H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine?
2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine has a molecular weight of 313.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 114688242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).