N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

C15H15BrN4S — CID 60931906

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCC(Nc1cccc(Cn2cncn2)c1)c1sccc1Br
InChIInChI=1S/C15H15BrN4S/c1-11(15-14(16)5-6-21-15)19-13-4-2-3-12(7-13)8-20-10-17-9-18-20/h2-7,9-11,19H,8H2,1H3
InChIKeyLEXFGQDTKTZGPD-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.32
Rot. Bonds5

About N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 60931906) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID60931906
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCC(Nc1cccc(Cn2cncn2)c1)c1sccc1Br
InChIInChI=1S/C15H15BrN4S/c1-11(15-14(16)5-6-21-15)19-13-4-2-3-12(7-13)8-20-10-17-9-18-20/h2-7,9-11,19H,8H2,1H3
InChIKeyLEXFGQDTKTZGPD-UHFFFAOYSA-N
XLogP4.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 60931906) is N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is CC(Nc1cccc(Cn2cncn2)c1)c1sccc1Br.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is LEXFGQDTKTZGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4S/c1-11(15-14(16)5-6-21-15)19-13-4-2-3-12(7-13)8-20-10-17-9-18-20/h2-7,9-11,19H,8H2,1H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 363.28 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 60931906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).