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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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
CID 43778897
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327
N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931153
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 63945937
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 60943943
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
CID 63477114
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206

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).