N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine

C11H15BrN4S — CID 66193563

IUPACN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C11H15BrN4S/c1-8(2)13-4-10-6-16(15-14-10)5-9-3-11(12)17-7-9/h3,6-8,13H,4-5H2,1-2H3
InChIKeyCNIOQFLEXOCEOW-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.65
Rot. Bonds5

About N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66193563) has the molecular formula C11H15BrN4S and a molecular weight of 315.24 g/mol. Its IUPAC name is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66193563
Molecular FormulaC11H15BrN4S
Molecular Weight315.24 g/mol
Exact Mass314.02
IUPAC NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C11H15BrN4S/c1-8(2)13-4-10-6-16(15-14-10)5-9-3-11(12)17-7-9/h3,6-8,13H,4-5H2,1-2H3
InChIKeyCNIOQFLEXOCEOW-UHFFFAOYSA-N
XLogP2.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-{1-[1-(3-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanamine bis(trifluoroacetate)
CID 31162386
4-(Methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole
CID 68515541
n-((5-Bromothiophen-3-yl)methyl)-1-(1h-pyrazol-1-yl)propan-2-amine
CID 43435001
N-[(5-bromothiophen-3-yl)methyl]-1-methylpyrazol-4-amine
CID 43647092
N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazol-4-amine
CID 43647094
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 55072751
n-((5-Bromothiophen-3-yl)methyl)-2-(1h-pyrazol-1-yl)ethan-1-amine
CID 56828835
N-methyl-1-[1-(3-piperidinylmethyl)-1H-1,2,3-triazol-4-yl]-N-(3-thienylmethyl)methanamine bis(trifluoroacetate)
CID 56854108
N-[(5-bromothiophen-3-yl)methyl]-1-[2-(diethylamino)ethyl]pyrazol-4-amine
CID 60931810
{1-[(thiophen-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
CID 62053952
[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]methanamine
CID 62055144
1-[2-[(5-Bromothiophen-3-yl)methyl-methylamino]ethyl]pyrazol-4-amine
CID 62139546

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine (CID 66193563) is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is CNIOQFLEXOCEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4S/c1-8(2)13-4-10-6-16(15-14-10)5-9-3-11(12)17-7-9/h3,6-8,13H,4-5H2,1-2H3.
What are the key properties of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 315.24 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66193563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).