3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole

C19H16BrN5O — CID 59799916

IUPAC3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cn3cccn3)nnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrN5O/c1-26-17-9-7-16(8-10-17)25-18(13-24-12-2-11-21-24)22-23-19(25)14-3-5-15(20)6-4-14/h2-12H,13H2,1H3
InChIKeyJHISULFLFXNRAG-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.95
Rot. Bonds5

About 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole

3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 59799916) has the molecular formula C19H16BrN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole
PubChem CID59799916
Molecular FormulaC19H16BrN5O
Molecular Weight410.28 g/mol
Exact Mass409.05
IUPAC Name3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cn3cccn3)nnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrN5O/c1-26-17-9-7-16(8-10-17)25-18(13-24-12-2-11-21-24)22-23-19(25)14-3-5-15(20)6-4-14/h2-12H,13H2,1H3
InChIKeyJHISULFLFXNRAG-UHFFFAOYSA-N
XLogP3.95
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazole
CID 70332319
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 58997471
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 59799879
4-[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 13174862
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 56528048
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 6132908
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 4506537

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole (CID 59799916) is 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole is COc1ccc(-n2c(Cn3cccn3)nnc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is JHISULFLFXNRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O/c1-26-17-9-7-16(8-10-17)25-18(13-24-12-2-11-21-24)22-23-19(25)14-3-5-15(20)6-4-14/h2-12H,13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole?
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 410.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 59799916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).