2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide

C14H16BrN5O — CID 61106358

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide
SMILESNc1ncn(CC(=O)N(Cc2ccccc2Br)C2CC2)n1
InChIInChI=1S/C14H16BrN5O/c15-12-4-2-1-3-10(12)7-20(11-5-6-11)13(21)8-19-9-17-14(16)18-19/h1-4,9,11H,5-8H2,(H2,16,18)
InChIKeyGVCYKFPAEAYWHR-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.81
Rot. Bonds5

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide (PubChem CID 61106358) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide
PubChem CID61106358
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide
SMILESNc1ncn(CC(=O)N(Cc2ccccc2Br)C2CC2)n1
InChIInChI=1S/C14H16BrN5O/c15-12-4-2-1-3-10(12)7-20(11-5-6-11)13(21)8-19-9-17-14(16)18-19/h1-4,9,11H,5-8H2,(H2,16,18)
InChIKeyGVCYKFPAEAYWHR-UHFFFAOYSA-N
XLogP1.81
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-cyclopropyl-N-(pyridin-4-ylmethyl)acetamide
CID 61113725
2-(3-amino-1,2,4-triazol-1-yl)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]acetamide
CID 61140518
4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid
CID 54875215
N-[(2-bromophenyl)methyl]-2-chloro-N-cyclopropylacetamide
CID 60756148
3-amino-N-[(2-bromophenyl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 64684688
N-[(2-bromophenyl)methyl]-N-cyclopropylcarbamoyl chloride
CID 172520075
N-[(2-bromophenyl)methyl]-N-cyclopropyl-4-hydroxybutanamide
CID 79201119
4-amino-N-[(2-bromophenyl)methyl]-N-cyclopropylbenzamide
CID 60938975
5-amino-N-[(2-bromophenyl)methyl]-N-cyclopropyl-4-methylpentanamide
CID 82011057
2-(3-amino-1,2,4-triazol-1-yl)-N-cyclopentyl-N-methylacetamide
CID 61016829
2-amino-N-[(2-bromophenyl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 54870992
N-[(2-bromophenyl)methyl]-6-chloro-N-cyclopropylpyridine-3-carboxamide
CID 60738184

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide (CID 61106358) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide is Nc1ncn(CC(=O)N(Cc2ccccc2Br)C2CC2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide?
The InChIKey is GVCYKFPAEAYWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c15-12-4-2-1-3-10(12)7-20(11-5-6-11)13(21)8-19-9-17-14(16)18-19/h1-4,9,11H,5-8H2,(H2,16,18).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide has a molecular weight of 350.22 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(2-bromophenyl)methyl]-N-cyclopropylacetamide is sourced from PubChem (CID 61106358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).