N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C10H13BrN4S — CID 43703336

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cc(Br)cs1)c1nncn1C
InChIInChI=1S/C10H13BrN4S/c1-7(10-14-13-6-15(10)2)12-4-9-3-8(11)5-16-9/h3,5-7,12H,4H2,1-2H3
InChIKeyZENHFPVVDROOER-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.49
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 43703336) has the molecular formula C10H13BrN4S and a molecular weight of 301.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID43703336
Molecular FormulaC10H13BrN4S
Molecular Weight301.21 g/mol
Exact Mass300.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cc(Br)cs1)c1nncn1C
InChIInChI=1S/C10H13BrN4S/c1-7(10-14-13-6-15(10)2)12-4-9-3-8(11)5-16-9/h3,5-7,12H,4H2,1-2H3
InChIKeyZENHFPVVDROOER-UHFFFAOYSA-N
XLogP2.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 43703336) is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCc1cc(Br)cs1)c1nncn1C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is ZENHFPVVDROOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4S/c1-7(10-14-13-6-15(10)2)12-4-9-3-8(11)5-16-9/h3,5-7,12H,4H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 301.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 43703336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).