(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H17BrN4 — CID 81383502

IUPAC(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CN[C@H](C)c2ccccc2Br)n1C
InChIInChI=1S/C13H17BrN4/c1-9(11-6-4-5-7-12(11)14)15-8-13-17-16-10(2)18(13)3/h4-7,9,15H,8H2,1-3H3/t9-/m1/s1
InChIKeyAWQOGEKWMDWKAJ-SECBINFHSA-N
MW309.21 g/mol
LogP2.74
Rot. Bonds4

About (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine

(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 81383502) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID81383502
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CN[C@H](C)c2ccccc2Br)n1C
InChIInChI=1S/C13H17BrN4/c1-9(11-6-4-5-7-12(11)14)15-8-13-17-16-10(2)18(13)3/h4-7,9,15H,8H2,1-3H3/t9-/m1/s1
InChIKeyAWQOGEKWMDWKAJ-SECBINFHSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111322204
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81409230
(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81352643
(1R)-1-(2-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 81383825
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 43524835
1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322213
(1R)-1-(2,3-dimethylphenyl)-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97334253
(1R)-1-(2-bromophenyl)-N-[(1-methylindazol-3-yl)methyl]ethanamine
CID 81378061
3-[2-(2-bromophenyl)ethyl]-4,5-dimethyl-1,2,4-triazole
CID 82489308
1-(2-bromophenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 43223395
1-(2-bromophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43203676
(1R)-1-(2-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090499

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 81383502) is (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cc1nnc(CN[C@H](C)c2ccccc2Br)n1C.
What is the InChIKey of (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is AWQOGEKWMDWKAJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-9(11-6-4-5-7-12(11)14)15-8-13-17-16-10(2)18(13)3/h4-7,9,15H,8H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81383502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).