2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide

C12H14BrN5O — CID 105359633

IUPAC2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide
SMILESCC(N)c1ncn(CC(=O)Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H14BrN5O/c1-8(14)12-15-7-18(17-12)6-11(19)16-10-4-2-3-9(13)5-10/h2-5,7-8H,6,14H2,1H3,(H,16,19)
InChIKeyBEBHRVRQLIRGIB-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.70
Rot. Bonds4

About 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide

2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide (PubChem CID 105359633) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide
PubChem CID105359633
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide
SMILESCC(N)c1ncn(CC(=O)Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H14BrN5O/c1-8(14)12-15-7-18(17-12)6-11(19)16-10-4-2-3-9(13)5-10/h2-5,7-8H,6,14H2,1H3,(H,16,19)
InChIKeyBEBHRVRQLIRGIB-UHFFFAOYSA-N
XLogP1.70
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide
CID 105359732
2-[4-(aminomethyl)pyrazol-1-yl]-N-(3-bromophenyl)acetamide
CID 55168361
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(3-bromophenyl)acetamide
CID 78933587
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
CID 134357858
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
2-(aminomethyl)-N-(3-bromophenyl)-3-methylbutanamide
CID 65226098
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 60911842
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 114419901
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide
CID 66216003

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide (CID 105359633) is 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide is CC(N)c1ncn(CC(=O)Nc2cccc(Br)c2)n1.
What is the InChIKey of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide?
The InChIKey is BEBHRVRQLIRGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-8(14)12-15-7-18(17-12)6-11(19)16-10-4-2-3-9(13)5-10/h2-5,7-8H,6,14H2,1H3,(H,16,19).
What are the key properties of 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide?
2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide has a molecular weight of 324.18 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 105359633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).