1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one

C10H11BrN4OS — CID 116599647

IUPAC1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one
SMILESNCc1cn(CC(=O)Cc2ccc(Br)s2)nn1
InChIInChI=1S/C10H11BrN4OS/c11-10-2-1-9(17-10)3-8(16)6-15-5-7(4-12)13-14-15/h1-2,5H,3-4,6,12H2
InChIKeyLAPZQRQVJNMCPH-UHFFFAOYSA-N
MW315.20 g/mol
LogP1.37
Rot. Bonds5

About 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one

1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one (PubChem CID 116599647) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one
PubChem CID116599647
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one
SMILESNCc1cn(CC(=O)Cc2ccc(Br)s2)nn1
InChIInChI=1S/C10H11BrN4OS/c11-10-2-1-9(17-10)3-8(16)6-15-5-7(4-12)13-14-15/h1-2,5H,3-4,6,12H2
InChIKeyLAPZQRQVJNMCPH-UHFFFAOYSA-N
XLogP1.37
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
CID 114935482
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one
CID 116599800
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116599782
(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 82824371
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
CID 116599685
1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116599907
1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289559
2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 113314232
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
CID 116599735
2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide
CID 115459471

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one (CID 116599647) is 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one is NCc1cn(CC(=O)Cc2ccc(Br)s2)nn1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one?
The InChIKey is LAPZQRQVJNMCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c11-10-2-1-9(17-10)3-8(16)6-15-5-7(4-12)13-14-15/h1-2,5H,3-4,6,12H2.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one?
1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one has a molecular weight of 315.20 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one is sourced from PubChem (CID 116599647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).