N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

C15H15BrN4S — CID 102834607

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1sc(CNc2cccc(Cn3cncn3)c2)cc1Br
InChIInChI=1S/C15H15BrN4S/c1-11-15(16)6-14(21-11)7-18-13-4-2-3-12(5-13)8-20-10-17-9-19-20/h2-6,9-10,18H,7-8H2,1H3
InChIKeyCUNWZQUYUJWENF-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.07
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 102834607) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID102834607
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1sc(CNc2cccc(Cn3cncn3)c2)cc1Br
InChIInChI=1S/C15H15BrN4S/c1-11-15(16)6-14(21-11)7-18-13-4-2-3-12(5-13)8-20-10-17-9-19-20/h2-6,9-10,18H,7-8H2,1H3
InChIKeyCUNWZQUYUJWENF-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 167803623
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931906
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738809
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 102834607) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is Cc1sc(CNc2cccc(Cn3cncn3)c2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is CUNWZQUYUJWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4S/c1-11-15(16)6-14(21-11)7-18-13-4-2-3-12(5-13)8-20-10-17-9-19-20/h2-6,9-10,18H,7-8H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 363.28 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 102834607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).