1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine

C16H18BrN5S — CID 131962153

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cn(C)nn1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H18BrN5S/c1-11(18-8-7-14-9-22(2)21-20-14)16-19-15(10-23-16)12-3-5-13(17)6-4-12/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyPXKRDQUBEUKCPI-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine (PubChem CID 131962153) has the molecular formula C16H18BrN5S and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine
PubChem CID131962153
Molecular FormulaC16H18BrN5S
Molecular Weight392.33 g/mol
Exact Mass391.05
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cn(C)nn1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H18BrN5S/c1-11(18-8-7-14-9-22(2)21-20-14)16-19-15(10-23-16)12-3-5-13(17)6-4-12/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyPXKRDQUBEUKCPI-UHFFFAOYSA-N
XLogP3.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine (CID 131962153) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine is CC(NCCc1cn(C)nn1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine?
The InChIKey is PXKRDQUBEUKCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5S/c1-11(18-8-7-14-9-22(2)21-20-14)16-19-15(10-23-16)12-3-5-13(17)6-4-12/h3-6,9-11,18H,7-8H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine has a molecular weight of 392.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1-methyltriazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 131962153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).