N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

C12H17BrN4S — CID 66193266

IUPACN-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C12H17BrN4S/c1-9(2)5-14-6-10-7-17(16-15-10)8-12-11(13)3-4-18-12/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMFCMRFYXJVGGQZ-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.90
Rot. Bonds6

About N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66193266) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66193266
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC NameN-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C12H17BrN4S/c1-9(2)5-14-6-10-7-17(16-15-10)8-12-11(13)3-4-18-12/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMFCMRFYXJVGGQZ-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191718
4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole
CID 62400291
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193055
1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
CID 81448466
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907
2-methyl-N-[[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 112651573
2-methyl-N-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193441
2-methyl-N-[[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193246
N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193101
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62059443
2-methyl-N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194216

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66193266) is N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(Cc2sccc2Br)nn1.
What is the InChIKey of N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is MFCMRFYXJVGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-9(2)5-14-6-10-7-17(16-15-10)8-12-11(13)3-4-18-12/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 329.27 g/mol, XLogP of 2.90, 6 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)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66193266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).