3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole

C13H12BrN5 — CID 168835220

IUPAC3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(c1cccc(Br)c1)n1ccnc1
InChIInChI=1S/C13H12BrN5/c1-18-9-16-17-13(18)12(19-6-5-15-8-19)10-3-2-4-11(14)7-10/h2-9,12H,1H3
InChIKeyPOERSJYXWJZZCU-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.41
Rot. Bonds3

About 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole

3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole (PubChem CID 168835220) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole
PubChem CID168835220
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(c1cccc(Br)c1)n1ccnc1
InChIInChI=1S/C13H12BrN5/c1-18-9-16-17-13(18)12(19-6-5-15-8-19)10-3-2-4-11(14)7-10/h2-9,12H,1H3
InChIKeyPOERSJYXWJZZCU-UHFFFAOYSA-N
XLogP2.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
CID 155435209
3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
CID 168835271
O-[2-(3-bromophenyl)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propyl] imidazole-1-carbothioate
CID 175476257
3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole
CID 167404287
1-(3-bromophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61323866
3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 139350029
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 167404357
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
6-[imidazol-1-yl(phenyl)methyl]-2,3-dimethylquinoxaline
CID 19875835
[imidazol-1-yl(phenyl)methyl]hydrazine
CID 102225378
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43703199
5-[imidazol-1-yl(phenyl)methyl]-2,3-dihydro-1H-benzimidazole
CID 174253114

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole (CID 168835220) is 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(c1cccc(Br)c1)n1ccnc1.
What is the InChIKey of 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole?
The InChIKey is POERSJYXWJZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-18-9-16-17-13(18)12(19-6-5-15-8-19)10-3-2-4-11(14)7-10/h2-9,12H,1H3.
What are the key properties of 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole?
3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole has a molecular weight of 318.18 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 168835220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).